ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

C170H172F7N9O20 — CID 172959884

IUPACethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CCOCC(F)(F)C(F)F)c1ccccc1C.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(C(=O)/C(CCC(=O)OCC)=N\OC(C)=O)cc2c2cc(C(=O)/C(CCC(=O)OCC)=N/OC(C)=O)c3ccccc3c21
InChIInChI=1S/C44H43F3N2O3.C43H44N2O3.C42H49N3O10.C41H36F4N2O4/c1-7-9-14-30(8-2)25-49-39-20-19-31(41(48-52-29(6)50)34-17-12-13-18-38(34)44(45,46)47)23-35(39)36-24-37(32-15-10-11-16-33(32)42(36)49)43(51)40-27(4)21-26(3)22-28(40)5;1-7-9-15-31(8-2)26-45-39-21-20-33(41(44-48-30(6)46)32-16-11-10-12-17-32)24-36(39)37-25-38(34-18-13-14-19-35(34)42(37)45)43(47)40-28(4)22-27(3)23-29(40)5;1-7-11-14-28(8-2)25-45-37-20-17-29(41(50)35(43-54-26(5)46)18-21-38(48)52-9-3)23-32(37)33-24-34(30-15-12-13-16-31(30)40(33)45)42(51)36(44-55-27(6)47)19-22-39(49)53-10-4;1-23-18-25(3)36(26(4)19-23)39(49)34-21-33-32-20-28(37(46-51-27(5)48)29-11-7-6-10-24(29)2)14-15-35(32)47(16-17-50-22-41(44,45)40(42)43)38(33)31-13-9-8-12-30(31)34/h10-13,15-24,30H,7-9,14,25H2,1-6H3;10-14,16-25,31H,7-9,15,26H2,1-6H3;12-13,15-17,20,23-24,28H,7-11,14,18-19,21-22,25H2,1-6H3;6-15,18-21,40H,16-17,22H2,1-5H3/b48-41+;44-41-;43-35-,44-36+;46-37+
InChIKeyRVPYWQDVDBNCLQ-WCAVYLRVSA-N
MW2794.27 g/mol
LogP39.99
Rot. Bonds53

About ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (PubChem CID 172959884) has the molecular formula C170H172F7N9O20 and a molecular weight of 2794.27 g/mol. Its IUPAC name is ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.

Molecular Properties

Compound Nameethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
PubChem CID172959884
Molecular FormulaC170H172F7N9O20
Molecular Weight2794.27 g/mol
Exact Mass2792.26
IUPAC Nameethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CCOCC(F)(F)C(F)F)c1ccccc1C.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(C(=O)/C(CCC(=O)OCC)=N\OC(C)=O)cc2c2cc(C(=O)/C(CCC(=O)OCC)=N/OC(C)=O)c3ccccc3c21
InChIInChI=1S/C44H43F3N2O3.C43H44N2O3.C42H49N3O10.C41H36F4N2O4/c1-7-9-14-30(8-2)25-49-39-20-19-31(41(48-52-29(6)50)34-17-12-13-18-38(34)44(45,46)47)23-35(39)36-24-37(32-15-10-11-16-33(32)42(36)49)43(51)40-27(4)21-26(3)22-28(40)5;1-7-9-15-31(8-2)26-45-39-21-20-33(41(44-48-30(6)46)32-16-11-10-12-17-32)24-36(39)37-25-38(34-18-13-14-19-35(34)42(37)45)43(47)40-28(4)22-27(3)23-29(40)5;1-7-11-14-28(8-2)25-45-37-20-17-29(41(50)35(43-54-26(5)46)18-21-38(48)52-9-3)23-32(37)33-24-34(30-15-12-13-16-31(30)40(33)45)42(51)36(44-55-27(6)47)19-22-39(49)53-10-4;1-23-18-25(3)36(26(4)19-23)39(49)34-21-33-32-20-28(37(46-51-27(5)48)29-11-7-6-10-24(29)2)14-15-35(32)47(16-17-50-22-41(44,45)40(42)43)38(33)31-13-9-8-12-30(31)34/h10-13,15-24,30H,7-9,14,25H2,1-6H3;10-14,16-25,31H,7-9,15,26H2,1-6H3;12-13,15-17,20,23-24,28H,7-11,14,18-19,21-22,25H2,1-6H3;6-15,18-21,40H,16-17,22H2,1-5H3/b48-41+;44-41-;43-35-,44-36+;46-37+
InChIKeyRVPYWQDVDBNCLQ-WCAVYLRVSA-N
XLogP39.99
TPSA360.20 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds53
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002794.27
LogP ≤ 539.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The IUPAC name of ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (CID 172959884) is ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.
What is the SMILES notation for ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The canonical SMILES for ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is CC(=O)O/N=C(\c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CCOCC(F)(F)C(F)F)c1ccccc1C.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C(F)(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(C(=O)/C(CCC(=O)OCC)=N\OC(C)=O)cc2c2cc(C(=O)/C(CCC(=O)OCC)=N/OC(C)=O)c3ccccc3c21.
What is the InChIKey of ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The InChIKey is RVPYWQDVDBNCLQ-WCAVYLRVSA-N. The full InChI is InChI=1S/C44H43F3N2O3.C43H44N2O3.C42H49N3O10.C41H36F4N2O4/c1-7-9-14-30(8-2)25-49-39-20-19-31(41(48-52-29(6)50)34-17-12-13-18-38(34)44(45,46)47)23-35(39)36-24-37(32-15-10-11-16-33(32)42(36)49)43(51)40-27(4)21-26(3)22-28(40)5;1-7-9-15-31(8-2)26-45-39-21-20-33(41(44-48-30(6)46)32-16-11-10-12-17-32)24-36(39)37-25-38(34-18-13-14-19-35(34)42(37)45)43(47)40-28(4)22-27(3)23-29(40)5;1-7-11-14-28(8-2)25-45-37-20-17-29(41(50)35(43-54-26(5)46)18-21-38(48)52-9-3)23-32(37)33-24-34(30-15-12-13-16-31(30)40(33)45)42(51)36(44-55-27(6)47)19-22-39(49)53-10-4;1-23-18-25(3)36(26(4)19-23)39(49)34-21-33-32-20-28(37(46-51-27(5)48)29-11-7-6-10-24(29)2)14-15-35(32)47(16-17-50-22-41(44,45)40(42)43)38(33)31-13-9-8-12-30(31)34/h10-13,15-24,30H,7-9,14,25H2,1-6H3;10-14,16-25,31H,7-9,15,26H2,1-6H3;12-13,15-17,20,23-24,28H,7-11,14,18-19,21-22,25H2,1-6H3;6-15,18-21,40H,16-17,22H2,1-5H3/b48-41+;44-41-;43-35-,44-36+;46-37+.
What are the key properties of ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate has a molecular weight of 2794.27 g/mol, XLogP of 39.99, 53 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-acetyloxyimino-5-[5-[(2E)-2-acetyloxyimino-5-ethoxy-5-oxopentanoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-5-oxopentanoate;[(Z)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-phenylmethylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(trifluoromethyl)phenyl]methylidene]amino] acetate;[(E)-[(2-methylphenyl)-[11-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is sourced from PubChem (CID 172959884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).