6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H18ClNO3 — CID 5340734

IUPAC6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(20)21/h1-2,5-8,13-14H,3-4,9-10H2,(H,18,19)(H,20,21)
InChIKeyPYMWQNDCTLNBSJ-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.67
Rot. Bonds5

About 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 5340734) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID5340734
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(20)21/h1-2,5-8,13-14H,3-4,9-10H2,(H,18,19)(H,20,21)
InChIKeyPYMWQNDCTLNBSJ-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.67
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-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 5340734) is 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PYMWQNDCTLNBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(20)21/h1-2,5-8,13-14H,3-4,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5340734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).