6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H20ClNO4 — CID 6469206

IUPAC6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C1CC(C)=C(C)CC1C(=O)O
InChIInChI=1S/C17H20ClNO4/c1-9-6-12(13(17(21)22)7-10(9)2)16(20)19-14-8-11(18)4-5-15(14)23-3/h4-5,8,12-13H,6-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGARMDYLWECVQLZ-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.73
Rot. Bonds4

About 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 6469206) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID6469206
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C1CC(C)=C(C)CC1C(=O)O
InChIInChI=1S/C17H20ClNO4/c1-9-6-12(13(17(21)22)7-10(9)2)16(20)19-14-8-11(18)4-5-15(14)23-3/h4-5,8,12-13H,6-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGARMDYLWECVQLZ-UHFFFAOYSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-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-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17379150
2-N-(5-chloro-2-methoxyphenyl)-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142425
1-N-(5-chloro-2-methoxyphenyl)-2-N-(2,4-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141518
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
1-N-(5-chloro-2-methylphenyl)-2-N-(2,5-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143056
cis-(1R,2S)-2-benzyl-N-(5-chloro-2-methoxyphenyl)cyclopropane-1-carboxamide
CID 158550362
(2R)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95271416
2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976520
2-N-(5-chloro-2-methoxyphenyl)-1-N-(1-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109135673
1-N-(5-chloro-2-methoxyphenyl)-2-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142084
N-(5-chloro-2-methoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152311
cis-(1S,2R)-2-[(2,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320591

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 6469206) is 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COc1ccc(Cl)cc1NC(=O)C1CC(C)=C(C)CC1C(=O)O.
What is the InChIKey of 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GARMDYLWECVQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-9-6-12(13(17(21)22)7-10(9)2)16(20)19-14-8-11(18)4-5-15(14)23-3/h4-5,8,12-13H,6-7H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 337.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6469206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).