6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C18H23NO5 — CID 17379150

IUPAC6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)c(OC)c1
InChIInChI=1S/C18H23NO5/c1-10-7-13(14(18(21)22)8-11(10)2)17(20)19-15-6-5-12(23-3)9-16(15)24-4/h5-6,9,13-14H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyHADMDGXVCQDGGK-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.09
Rot. Bonds5

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

6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 17379150) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID17379150
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)c(OC)c1
InChIInChI=1S/C18H23NO5/c1-10-7-13(14(18(21)22)8-11(10)2)17(20)19-15-6-5-12(23-3)9-16(15)24-4/h5-6,9,13-14H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyHADMDGXVCQDGGK-UHFFFAOYSA-N
XLogP3.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6469206
cis-(1S,2R)-2-[(2,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320591
2-N-(2,4-dimethoxyphenyl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141778
2-N-(2,4-dimethoxyphenyl)-1-N-(2,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141613
2-N-(4-acetamidophenyl)-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143673
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
1-N-(2,4-dimethoxyphenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130555
2-N-benzyl-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109135078
2-(2,4-dimethoxyanilino)cyclobutane-1-carboxylic acid
CID 103231889
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 17379150) is 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)c(OC)c1.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HADMDGXVCQDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-10-7-13(14(18(21)22)8-11(10)2)17(20)19-15-6-5-12(23-3)9-16(15)24-4/h5-6,9,13-14H,7-8H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17379150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).