(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C31H32ClNO5 — CID 134822687

IUPAC(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCC1CCC(c2ccccc2)CC1)c1ccc(Oc2cc3c(cc2Cl)[C@H](C(=O)O)CCO3)cc1
InChIInChI=1S/C31H32ClNO5/c32-27-18-26-25(31(35)36)15-17-37-28(26)19-29(27)38-24-12-10-23(11-13-24)30(34)33-16-14-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-5,10-13,18-20,22,25H,6-9,14-17H2,(H,33,34)(H,35,36)/t20?,22?,25-/m1/s1
InChIKeyAIARQIUBZZHIRR-XBEWDXHHSA-N
MW534.05 g/mol
LogP7.18
Rot. Bonds8

About (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 134822687) has the molecular formula C31H32ClNO5 and a molecular weight of 534.05 g/mol. Its IUPAC name is (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID134822687
Molecular FormulaC31H32ClNO5
Molecular Weight534.05 g/mol
Exact Mass533.20
IUPAC Name(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCC1CCC(c2ccccc2)CC1)c1ccc(Oc2cc3c(cc2Cl)[C@H](C(=O)O)CCO3)cc1
InChIInChI=1S/C31H32ClNO5/c32-27-18-26-25(31(35)36)15-17-37-28(26)19-29(27)38-24-12-10-23(11-13-24)30(34)33-16-14-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-5,10-13,18-20,22,25H,6-9,14-17H2,(H,33,34)(H,35,36)/t20?,22?,25-/m1/s1
InChIKeyAIARQIUBZZHIRR-XBEWDXHHSA-N
XLogP7.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid 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

6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44601359
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
[6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340023
CID 89121448
CID 89121448
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
6-chloro-7-[4-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287176

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 134822687) is (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCC1CCC(c2ccccc2)CC1)c1ccc(Oc2cc3c(cc2Cl)[C@H](C(=O)O)CCO3)cc1.
What is the InChIKey of (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is AIARQIUBZZHIRR-XBEWDXHHSA-N. The full InChI is InChI=1S/C31H32ClNO5/c32-27-18-26-25(31(35)36)15-17-37-28(26)19-29(27)38-24-12-10-23(11-13-24)30(34)33-16-14-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-5,10-13,18-20,22,25H,6-9,14-17H2,(H,33,34)(H,35,36)/t20?,22?,25-/m1/s1.
What are the key properties of (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 534.05 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 134822687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).