[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate

C23H19ClN2O7 — CID 19186112

IUPAC[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate
SMILESO=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN2O7/c24-14-7-9-17(19(11-14)26(30)31)22(28)32-16-8-6-13-10-18(23(29)33-20(13)12-16)21(27)25-15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H,25,27)
InChIKeyQCYNPFQQBFBTRZ-UHFFFAOYSA-N
MW470.87 g/mol
LogP4.64
Rot. Bonds5

About [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate (PubChem CID 19186112) has the molecular formula C23H19ClN2O7 and a molecular weight of 470.87 g/mol. Its IUPAC name is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate
PubChem CID19186112
Molecular FormulaC23H19ClN2O7
Molecular Weight470.87 g/mol
Exact Mass470.09
IUPAC Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate
SMILESO=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN2O7/c24-14-7-9-17(19(11-14)26(30)31)22(28)32-16-8-6-13-10-18(23(29)33-20(13)12-16)21(27)25-15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H,25,27)
InChIKeyQCYNPFQQBFBTRZ-UHFFFAOYSA-N
XLogP4.64
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19186307
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 4-methyl-3-nitrobenzoate
CID 19186090
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-3-methylphenoxy)acetate
CID 19187072
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate
CID 7038580
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
CID 1246809

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate (CID 19186112) is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate is O=C(Oc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is QCYNPFQQBFBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7/c24-14-7-9-17(19(11-14)26(30)31)22(28)32-16-8-6-13-10-18(23(29)33-20(13)12-16)21(27)25-15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H,25,27).
What are the key properties of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate?
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 470.87 g/mol, XLogP of 4.64, 5 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-chloro-2-nitrobenzoate is sourced from PubChem (CID 19186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).