[2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate

C38H41NO7 — CID 11006667

IUPAC[2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(=O)c2ccccc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C38H41NO7/c1-38(2,3)46-35(41)23-20-28-18-21-31(33(25-28)45-37(43)30-15-9-6-10-16-30)26-39(36(42)29-13-7-5-8-14-29)32-17-11-12-27(24-32)19-22-34(40)44-4/h6,9-12,15-25,29H,5,7-8,13-14,26H2,1-4H3/b22-19+,23-20+
InChIKeyPTNYXXAIWKYBBC-WDAKLKSISA-N
MW623.75 g/mol
LogP7.56
Rot. Bonds10

About [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate

[2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 11006667) has the molecular formula C38H41NO7 and a molecular weight of 623.75 g/mol. Its IUPAC name is [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate
PubChem CID11006667
Molecular FormulaC38H41NO7
Molecular Weight623.75 g/mol
Exact Mass623.29
IUPAC Name[2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(=O)c2ccccc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C38H41NO7/c1-38(2,3)46-35(41)23-20-28-18-21-31(33(25-28)45-37(43)30-15-9-6-10-16-30)26-39(36(42)29-13-7-5-8-14-29)32-17-11-12-27(24-32)19-22-34(40)44-4/h6,9-12,15-25,29H,5,7-8,13-14,26H2,1-4H3/b22-19+,23-20+
InChIKeyPTNYXXAIWKYBBC-WDAKLKSISA-N
XLogP7.56
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate?
The IUPAC name of [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate (CID 11006667) is [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate?
The canonical SMILES for [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OC(=O)c2ccccc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate?
The InChIKey is PTNYXXAIWKYBBC-WDAKLKSISA-N. The full InChI is InChI=1S/C38H41NO7/c1-38(2,3)46-35(41)23-20-28-18-21-31(33(25-28)45-37(43)30-15-9-6-10-16-30)26-39(36(42)29-13-7-5-8-14-29)32-17-11-12-27(24-32)19-22-34(40)44-4/h6,9-12,15-25,29H,5,7-8,13-14,26H2,1-4H3/b22-19+,23-20+.
What are the key properties of [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate?
[2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 623.75 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 11006667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).