6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H19NO4 — CID 60934329

IUPAC6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C)ccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H19NO4/c1-10-7-8-13(14(9-10)21-2)17-15(18)11-5-3-4-6-12(11)16(19)20/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNDVMZKAGKLQVDM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.61
Rot. Bonds4

About 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60934329) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60934329
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C)ccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H19NO4/c1-10-7-8-13(14(9-10)21-2)17-15(18)11-5-3-4-6-12(11)16(19)20/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNDVMZKAGKLQVDM-UHFFFAOYSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.61
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

(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184908
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39729016
2-hydroxy-N-(2-methoxy-4-methylphenyl)cyclopentane-1-carboxamide
CID 110015372
2-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975087
6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17379150
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962558
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
2-[(2-ethoxy-4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978084
2-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60934556

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60934329) is 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(C)ccc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NDVMZKAGKLQVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-7-8-13(14(9-10)21-2)17-15(18)11-5-3-4-6-12(11)16(19)20/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60934329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).