[3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate

C120H132ClN11O22 — CID 172973396

IUPAC[3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate
SMILESC=CC(=O)OCC/C(=N\OC(C)=O)C(=O)c1ccc(N(c2ccc(C(=O)/C=N/C(CCOC(=O)C=C)C(C)=O)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1.CCc1ccc(N(c2ccc(/C(CC3CCCCC3O)=N/OC(C)=O)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2Cl)cc1.CCc1ccc(N(c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)c2ccc(/C(=N/OC(C)=O)c3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C45H48N4O11.C38H46ClN3O5.C37H38N4O6/c1-7-41(53)58-25-21-38(30(3)50)46-29-40(52)32-9-15-35(16-10-32)49(37-19-13-34(14-20-37)44(56)45(5,6)48-23-27-57-28-24-48)36-17-11-33(12-18-36)43(55)39(47-60-31(4)51)22-26-59-42(54)8-2;1-5-27-10-15-31(16-11-27)42(35-19-14-30(24-33(35)39)37(45)38(3,4)41-20-22-46-23-21-41)32-17-12-28(13-18-32)34(40-47-26(2)43)25-29-8-6-7-9-36(29)44;1-5-27-11-15-30(16-12-27)40(31-17-13-29(14-18-31)36(43)37(3,4)39-21-23-46-24-22-39)32-19-20-33(34(25-32)41(44)45)35(38-47-26(2)42)28-9-7-6-8-10-28/h7-20,29,38H,1-2,21-28H2,3-6H3;10-19,24,29,36,44H,5-9,20-23,25H2,1-4H3;6-20,25H,5,21-24H2,1-4H3/b46-29+,47-39+;40-34+;38-35+
InChIKeyBUPSMETXNKVNDA-IUBFMCLNSA-N
MW2115.88 g/mol
LogP21.11
Rot. Bonds43

About [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate

[3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate (PubChem CID 172973396) has the molecular formula C120H132ClN11O22 and a molecular weight of 2115.88 g/mol. Its IUPAC name is [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate
PubChem CID172973396
Molecular FormulaC120H132ClN11O22
Molecular Weight2115.88 g/mol
Exact Mass2113.92
IUPAC Name[3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate
SMILESC=CC(=O)OCC/C(=N\OC(C)=O)C(=O)c1ccc(N(c2ccc(C(=O)/C=N/C(CCOC(=O)C=C)C(C)=O)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1.CCc1ccc(N(c2ccc(/C(CC3CCCCC3O)=N/OC(C)=O)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2Cl)cc1.CCc1ccc(N(c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)c2ccc(/C(=N/OC(C)=O)c3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C45H48N4O11.C38H46ClN3O5.C37H38N4O6/c1-7-41(53)58-25-21-38(30(3)50)46-29-40(52)32-9-15-35(16-10-32)49(37-19-13-34(14-20-37)44(56)45(5,6)48-23-27-57-28-24-48)36-17-11-33(12-18-36)43(55)39(47-60-31(4)51)22-26-59-42(54)8-2;1-5-27-10-15-31(16-11-27)42(35-19-14-30(24-33(35)39)37(45)38(3,4)41-20-22-46-23-21-41)32-17-12-28(13-18-32)34(40-47-26(2)43)25-29-8-6-7-9-36(29)44;1-5-27-11-15-30(16-12-27)40(31-17-13-29(14-18-31)36(43)37(3,4)39-21-23-46-24-22-39)32-19-20-33(34(25-32)41(44)45)35(38-47-26(2)42)28-9-7-6-8-10-28/h7-20,29,38H,1-2,21-28H2,3-6H3;10-19,24,29,36,44H,5-9,20-23,25H2,1-4H3;6-20,25H,5,21-24H2,1-4H3/b46-29+,47-39+;40-34+;38-35+
InChIKeyBUPSMETXNKVNDA-IUBFMCLNSA-N
XLogP21.11
TPSA393.86 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002115.88
LogP ≤ 521.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate with MolForge

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Related Compounds

[(E)-[1-[7-[(2E)-2-acetyloxyiminooctanoyl]-9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-9H-fluoren-2-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[3-cyclohexyl-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[4-(N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-1-oxooctan-2-ylidene]amino] acetate
CID 172930424
[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 162463488
[(E)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]octylideneamino] acetate
CID 162463796
[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate
CID 162463708
[(E)-[4-(dimethylamino)-1-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-1-oxobutan-2-ylidene]amino] nitroformate;[(E)-[2-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-1-(furan-2-yl)-2-oxoethylidene]amino] 6-chlorohexanoate;[(E)-[2-[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethylidene]amino] acetate;[(Z)-[2-[4-(N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)phenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate
CID 172919781
[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463529
[(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate
CID 162463492
1-(4-benzylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 139636623
[(Z)-[1-chloro-2-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-oxoethylidene]amino] acetate
CID 162463656
[(E)-[1-[4-[2-benzoyl-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-6-isocyanato-1-oxohexan-2-ylidene]amino] thiophene-2-carboxylate;[(E)-[3-butoxy-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] furan-2-carboxylate;[(E)-[1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(sulfanylmethyl)phenyl]sulfanylphenyl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 172930141
[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
CID 162451784
2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate
CID 76678138

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate?
The IUPAC name of [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate (CID 172973396) is [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate is C=CC(=O)OCC/C(=N\OC(C)=O)C(=O)c1ccc(N(c2ccc(C(=O)/C=N/C(CCOC(=O)C=C)C(C)=O)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1.CCc1ccc(N(c2ccc(/C(CC3CCCCC3O)=N/OC(C)=O)cc2)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2Cl)cc1.CCc1ccc(N(c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)c2ccc(/C(=N/OC(C)=O)c3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate?
The InChIKey is BUPSMETXNKVNDA-IUBFMCLNSA-N. The full InChI is InChI=1S/C45H48N4O11.C38H46ClN3O5.C37H38N4O6/c1-7-41(53)58-25-21-38(30(3)50)46-29-40(52)32-9-15-35(16-10-32)49(37-19-13-34(14-20-37)44(56)45(5,6)48-23-27-57-28-24-48)36-17-11-33(12-18-36)43(55)39(47-60-31(4)51)22-26-59-42(54)8-2;1-5-27-10-15-31(16-11-27)42(35-19-14-30(24-33(35)39)37(45)38(3,4)41-20-22-46-23-21-41)32-17-12-28(13-18-32)34(40-47-26(2)43)25-29-8-6-7-9-36(29)44;1-5-27-11-15-30(16-12-27)40(31-17-13-29(14-18-31)36(43)37(3,4)39-21-23-46-24-22-39)32-19-20-33(34(25-32)41(44)45)35(38-47-26(2)42)28-9-7-6-8-10-28/h7-20,29,38H,1-2,21-28H2,3-6H3;10-19,24,29,36,44H,5-9,20-23,25H2,1-4H3;6-20,25H,5,21-24H2,1-4H3/b46-29+,47-39+;40-34+;38-35+.
What are the key properties of [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate?
[3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate has a molecular weight of 2115.88 g/mol, XLogP of 21.11, 43 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4-[4-[(2E)-2-acetyloxyimino-4-prop-2-enoyloxybutanoyl]-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino]phenyl]-2-oxoethylidene]amino]-4-oxopentyl] prop-2-enoate;[(E)-[1-[4-(N-[2-chloro-4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]-4-ethylanilino)phenyl]-2-(2-hydroxycyclohexyl)ethylidene]amino] acetate;[(E)-[[4-(4-ethyl-N-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]anilino)-2-nitrophenyl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 172973396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).