[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate

C31H25NO7 — CID 19186075

IUPAC[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
SMILESO=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25NO7/c33-27(19-7-3-1-4-8-19)28(34)20-11-13-21(14-12-20)30(36)38-24-16-15-22-17-25(31(37)39-26(22)18-24)29(35)32-23-9-5-2-6-10-23/h1,3-4,7-8,11-18,23H,2,5-6,9-10H2,(H,32,35)
InChIKeyCTEPYARLYTZKKQ-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.14
Rot. Bonds7

About [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate (PubChem CID 19186075) has the molecular formula C31H25NO7 and a molecular weight of 523.54 g/mol. Its IUPAC name is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate.

Molecular Properties

Compound Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
PubChem CID19186075
Molecular FormulaC31H25NO7
Molecular Weight523.54 g/mol
Exact Mass523.16
IUPAC Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
SMILESO=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25NO7/c33-27(19-7-3-1-4-8-19)28(34)20-11-13-21(14-12-20)30(36)38-24-16-15-22-17-25(31(37)39-26(22)18-24)29(35)32-23-9-5-2-6-10-23/h1,3-4,7-8,11-18,23H,2,5-6,9-10H2,(H,32,35)
InChIKeyCTEPYARLYTZKKQ-UHFFFAOYSA-N
XLogP5.14
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate
CID 19186112
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
CID 19187072
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19186307
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid
CID 170530389
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-bromobenzoate
CID 19186126

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate?
The IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate (CID 19186075) is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate.
What is the SMILES notation for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate?
The canonical SMILES for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate is O=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate?
The InChIKey is CTEPYARLYTZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO7/c33-27(19-7-3-1-4-8-19)28(34)20-11-13-21(14-12-20)30(36)38-24-16-15-22-17-25(31(37)39-26(22)18-24)29(35)32-23-9-5-2-6-10-23/h1,3-4,7-8,11-18,23H,2,5-6,9-10H2,(H,32,35).
What are the key properties of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate?
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate has a molecular weight of 523.54 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate is sourced from PubChem (CID 19186075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).