6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H19ClFNO3 — CID 2809840

IUPAC6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2c(F)cccc2Cl)C(C(=O)O)C1
InChIInChI=1S/C17H19ClFNO3/c1-9-6-11(12(17(22)23)7-10(9)2)16(21)20-8-13-14(18)4-3-5-15(13)19/h3-5,11-12H,6-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGMZWWZZYRIUHQM-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.54
Rot. Bonds4

About 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2809840) has the molecular formula C17H19ClFNO3 and a molecular weight of 339.79 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2809840
Molecular FormulaC17H19ClFNO3
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCc2c(F)cccc2Cl)C(C(=O)O)C1
InChIInChI=1S/C17H19ClFNO3/c1-9-6-11(12(17(22)23)7-10(9)2)16(21)20-8-13-14(18)4-3-5-15(13)19/h3-5,11-12H,6-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGMZWWZZYRIUHQM-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.54
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-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2809840) is 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NCc2c(F)cccc2Cl)C(C(=O)O)C1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GMZWWZZYRIUHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO3/c1-9-6-11(12(17(22)23)7-10(9)2)16(21)20-8-13-14(18)4-3-5-15(13)19/h3-5,11-12H,6-8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 339.79 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2809840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).