6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

C17H21NO4 — CID 22331392

IUPAC6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2CC(C)=CCC2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-11-3-8-14(17(20)21)15(9-11)16(19)18-10-12-4-6-13(22-2)7-5-12/h3-7,14-15H,8-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOQLOBTWJWMWXTH-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.37
Rot. Bonds5

About 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 22331392) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID22331392
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2CC(C)=CCC2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-11-3-8-14(17(20)21)15(9-11)16(19)18-10-12-4-6-13(22-2)7-5-12/h3-7,14-15H,8-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOQLOBTWJWMWXTH-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1548943
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N-[1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 2877039
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CID 11502240
N-((4-methoxyphenyl)methyl)acetamide
CID 37050
2-ethyl-N-(4-methoxybenzyl)butanamide
CID 882141
(E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 5702914
N-[(4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 844159
Cambridge id 7035693
CID 1075488
6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (CID 22331392) is 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is COc1ccc(CNC(=O)C2CC(C)=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is OQLOBTWJWMWXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-3-8-14(17(20)21)15(9-11)16(19)18-10-12-4-6-13(22-2)7-5-12/h3-7,14-15H,8-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylcarbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22331392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).