[(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate

C38H36N2O5 — CID 145264375

IUPAC[(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESC=C(C)C(=O)c1cc(N(c2ccc(C(=O)/C(C)=N/OC(C)=O)cc2)c2ccc(C(=O)C3CCCCC3)cc2)c2ccccc2c1
InChIInChI=1S/C38H36N2O5/c1-24(2)36(42)31-22-30-12-8-9-13-34(30)35(23-31)40(32-18-14-28(15-19-32)37(43)25(3)39-45-26(4)41)33-20-16-29(17-21-33)38(44)27-10-6-5-7-11-27/h8-9,12-23,27H,1,5-7,10-11H2,2-4H3/b39-25+
InChIKeyRGUWVDDZKRKOOV-SBWWSWLISA-N
MW600.71 g/mol
LogP8.95
Rot. Bonds10

About [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate

[(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 145264375) has the molecular formula C38H36N2O5 and a molecular weight of 600.71 g/mol. Its IUPAC name is [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate
PubChem CID145264375
Molecular FormulaC38H36N2O5
Molecular Weight600.71 g/mol
Exact Mass600.26
IUPAC Name[(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESC=C(C)C(=O)c1cc(N(c2ccc(C(=O)/C(C)=N/OC(C)=O)cc2)c2ccc(C(=O)C3CCCCC3)cc2)c2ccccc2c1
InChIInChI=1S/C38H36N2O5/c1-24(2)36(42)31-22-30-12-8-9-13-34(30)35(23-31)40(32-18-14-28(15-19-32)37(43)25(3)39-45-26(4)41)33-20-16-29(17-21-33)38(44)27-10-6-5-7-11-27/h8-9,12-23,27H,1,5-7,10-11H2,2-4H3/b39-25+
InChIKeyRGUWVDDZKRKOOV-SBWWSWLISA-N
XLogP8.95
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate with MolForge

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Related Compounds

[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate
CID 145264451
[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264445
[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 142736811
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264431
methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 172949964
[4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate
CID 102587453
[(Z)-[1-oxo-1-[(9Z)-9-propylidenefluoren-2-yl]propan-2-ylidene]amino] acetate
CID 126560419
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886
[3-(cyclohexanecarbonyl)phenyl] acetate
CID 146010619
cyclohexyl-(3,4-dihydroxynaphthalen-2-yl)methanone
CID 71370661

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate (CID 145264375) is [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate is C=C(C)C(=O)c1cc(N(c2ccc(C(=O)/C(C)=N/OC(C)=O)cc2)c2ccc(C(=O)C3CCCCC3)cc2)c2ccccc2c1.
What is the InChIKey of [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is RGUWVDDZKRKOOV-SBWWSWLISA-N. The full InChI is InChI=1S/C38H36N2O5/c1-24(2)36(42)31-22-30-12-8-9-13-34(30)35(23-31)40(32-18-14-28(15-19-32)37(43)25(3)39-45-26(4)41)33-20-16-29(17-21-33)38(44)27-10-6-5-7-11-27/h8-9,12-23,27H,1,5-7,10-11H2,2-4H3/b39-25+.
What are the key properties of [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate?
[(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 600.71 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[4-(cyclohexanecarbonyl)-N-[3-(2-methylprop-2-enoyl)naphthalen-1-yl]anilino]phenyl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 145264375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).