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

C17H21NO4 — CID 3302843

IUPAC6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyMDTUXJQZDMABRS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.02
Rot. Bonds6

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

6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3302843) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3302843
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyMDTUXJQZDMABRS-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3302843) is 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(CCNC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MDTUXJQZDMABRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3302843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).