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

C32H31NO7 — CID 3777606

IUPAC[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(-c2coc3cc(OC(=O)C4CCC(CNC(=O)OCc5ccccc5)CC4)ccc3c2=O)cc1
InChIInChI=1S/C32H31NO7/c1-37-25-13-11-23(12-14-25)28-20-38-29-17-26(15-16-27(29)30(28)34)40-31(35)24-9-7-21(8-10-24)18-33-32(36)39-19-22-5-3-2-4-6-22/h2-6,11-17,20-21,24H,7-10,18-19H2,1H3,(H,33,36)
InChIKeyCDOIKDNANWUOBA-UHFFFAOYSA-N
MW541.60 g/mol
LogP6.11
Rot. Bonds8

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

[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (PubChem CID 3777606) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
PubChem CID3777606
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(-c2coc3cc(OC(=O)C4CCC(CNC(=O)OCc5ccccc5)CC4)ccc3c2=O)cc1
InChIInChI=1S/C32H31NO7/c1-37-25-13-11-23(12-14-25)28-20-38-29-17-26(15-16-27(29)30(28)34)40-31(35)24-9-7-21(8-10-24)18-33-32(36)39-19-22-5-3-2-4-6-22/h2-6,11-17,20-21,24H,7-10,18-19H2,1H3,(H,33,36)
InChIKeyCDOIKDNANWUOBA-UHFFFAOYSA-N
XLogP6.11
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(4-methoxyphenyl)-4-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

(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3847165
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3350467
[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
CID 2012086
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3761289
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23746376
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
(2-chloro-6-oxobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 4887232

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate (CID 3777606) is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is COc1ccc(-c2coc3cc(OC(=O)C4CCC(CNC(=O)OCc5ccccc5)CC4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
The InChIKey is CDOIKDNANWUOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO7/c1-37-25-13-11-23(12-14-25)28-20-38-29-17-26(15-16-27(29)30(28)34)40-31(35)24-9-7-21(8-10-24)18-33-32(36)39-19-22-5-3-2-4-6-22/h2-6,11-17,20-21,24H,7-10,18-19H2,1H3,(H,33,36).
What are the key properties of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate?
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 3777606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).