6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H20ClNO3 — CID 6470016

IUPAC6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2cccc(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C17H20ClNO3/c1-10-6-14(15(17(21)22)7-11(10)2)16(20)19-9-12-4-3-5-13(18)8-12/h3-5,8,14-15H,6-7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRSJLGIHYIKURGX-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.40
Rot. Bonds4

About 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 6470016) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID6470016
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2cccc(Cl)c2)C(C(=O)O)C1
InChIInChI=1S/C17H20ClNO3/c1-10-6-14(15(17(21)22)7-11(10)2)16(20)19-9-12-4-3-5-13(18)8-12/h3-5,8,14-15H,6-7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRSJLGIHYIKURGX-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 6470016) is 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NCc2cccc(Cl)c2)C(C(=O)O)C1.
What is the InChIKey of 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is RSJLGIHYIKURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-10-6-14(15(17(21)22)7-11(10)2)16(20)19-9-12-4-3-5-13(18)8-12/h3-5,8,14-15H,6-7,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 321.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6470016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).