(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H18ClNO4 — CID 39729016

IUPAC(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H18ClNO4/c1-9-7-13(14(22-2)8-12(9)17)18-15(19)10-5-3-4-6-11(10)16(20)21/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyGMYUEBZYFFJSGU-QWRGUYRKSA-N
MW323.78 g/mol
LogP3.26
Rot. Bonds4

About (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 39729016) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID39729016
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H18ClNO4/c1-9-7-13(14(22-2)8-12(9)17)18-15(19)10-5-3-4-6-11(10)16(20)21/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyGMYUEBZYFFJSGU-QWRGUYRKSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 17404105
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
2-N-(4-chloro-2-methoxy-5-methylphenyl)-1-N-propan-2-ylcyclopropane-1,2-dicarboxamide
CID 109130803
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
1-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2,3-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141972
4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991531
1-N-butan-2-yl-2-N-(4-chloro-2-methoxy-5-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109131780
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78982076
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6469206

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 39729016) is (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(Cl)c(C)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GMYUEBZYFFJSGU-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-9-7-13(14(22-2)8-12(9)17)18-15(19)10-5-3-4-6-11(10)16(20)21/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 39729016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).