[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

C31H28ClNO6 — CID 3350467

IUPAC[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESO=C(NCC1CCC(C(=O)Oc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)CC1)OCc1ccccc1
InChIInChI=1S/C31H28ClNO6/c32-25-13-10-22(11-14-25)27-16-24-12-15-26(17-28(24)39-30(27)35)38-29(34)23-8-6-20(7-9-23)18-33-31(36)37-19-21-4-2-1-3-5-21/h1-5,10-17,20,23H,6-9,18-19H2,(H,33,36)
InChIKeyAAUKUEMXLDBCDA-UHFFFAOYSA-N
MW546.02 g/mol
LogP6.75
Rot. Bonds7

About [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate

[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (PubChem CID 3350467) has the molecular formula C31H28ClNO6 and a molecular weight of 546.02 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
PubChem CID3350467
Molecular FormulaC31H28ClNO6
Molecular Weight546.02 g/mol
Exact Mass545.16
IUPAC Name[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESO=C(NCC1CCC(C(=O)Oc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)CC1)OCc1ccccc1
InChIInChI=1S/C31H28ClNO6/c32-25-13-10-22(11-14-25)27-16-24-12-15-26(17-28(24)39-30(27)35)38-29(34)23-8-6-20(7-9-23)18-33-31(36)37-19-21-4-2-1-3-5-21/h1-5,10-17,20,23H,6-9,18-19H2,(H,33,36)
InChIKeyAAUKUEMXLDBCDA-UHFFFAOYSA-N
XLogP6.75
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate 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

(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3761289
(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3847165
(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3791335
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3777606
(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 4887232
7-[(4-chlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062838
[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1265125
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23746376
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 44963584

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (CID 3350467) is [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is O=C(NCC1CCC(C(=O)Oc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)CC1)OCc1ccccc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The InChIKey is AAUKUEMXLDBCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO6/c32-25-13-10-22(11-14-25)27-16-24-12-15-26(17-28(24)39-30(27)35)38-29(34)23-8-6-20(7-9-23)18-33-31(36)37-19-21-4-2-1-3-5-21/h1-5,10-17,20,23H,6-9,18-19H2,(H,33,36).
What are the key properties of [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate has a molecular weight of 546.02 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 3350467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).