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

C19H25NO5 — CID 6466497

IUPAC6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1OC
InChIInChI=1S/C19H25NO5/c1-11-7-14(15(19(22)23)8-12(11)2)18(21)20-10-13-5-6-16(24-3)17(9-13)25-4/h5-6,9,14-15H,7-8,10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyCFFJBPQASGDRHD-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.77
Rot. Bonds6

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

6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 6466497) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID6466497
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1OC
InChIInChI=1S/C19H25NO5/c1-11-7-14(15(19(22)23)8-12(11)2)18(21)20-10-13-5-6-16(24-3)17(9-13)25-4/h5-6,9,14-15H,7-8,10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyCFFJBPQASGDRHD-UHFFFAOYSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 6466497) is 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is CFFJBPQASGDRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11-7-14(15(19(22)23)8-12(11)2)18(21)20-10-13-5-6-16(24-3)17(9-13)25-4/h5-6,9,14-15H,7-8,10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6466497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).