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

C18H22FNO3 — CID 6468604

IUPAC6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCCc2ccc(F)cc2)C(C(=O)O)C1
InChIInChI=1S/C18H22FNO3/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(19)6-4-13/h3-6,15-16H,7-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJHSLJHDRTMYVSZ-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.93
Rot. Bonds5

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

6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 6468604) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID6468604
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCCc2ccc(F)cc2)C(C(=O)O)C1
InChIInChI=1S/C18H22FNO3/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(19)6-4-13/h3-6,15-16H,7-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJHSLJHDRTMYVSZ-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.93
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-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 6468604) is 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NCCc2ccc(F)cc2)C(C(=O)O)C1.
What is the InChIKey of 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is JHSLJHDRTMYVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(19)6-4-13/h3-6,15-16H,7-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)ethylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6468604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).