1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

C21H21NO5 — CID 139747298

IUPAC1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCOc1ccc(C=CC(=O)N2c3ccccc3CCC2C(=O)O)cc1OC
InChIInChI=1S/C21H21NO5/c1-26-18-11-7-14(13-19(18)27-2)8-12-20(23)22-16-6-4-3-5-15(16)9-10-17(22)21(24)25/h3-8,11-13,17H,9-10H2,1-2H3,(H,24,25)
InChIKeyJWYUIYSQZATWFZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.15
Rot. Bonds5

About 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid

1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 139747298) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID139747298
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCOc1ccc(C=CC(=O)N2c3ccccc3CCC2C(=O)O)cc1OC
InChIInChI=1S/C21H21NO5/c1-26-18-11-7-14(13-19(18)27-2)8-12-20(23)22-16-6-4-3-5-15(16)9-10-17(22)21(24)25/h3-8,11-13,17H,9-10H2,1-2H3,(H,24,25)
InChIKeyJWYUIYSQZATWFZ-UHFFFAOYSA-N
XLogP3.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 139747298) is 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is COc1ccc(C=CC(=O)N2c3ccccc3CCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is JWYUIYSQZATWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-18-11-7-14(13-19(18)27-2)8-12-20(23)22-16-6-4-3-5-15(16)9-10-17(22)21(24)25/h3-8,11-13,17H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid?
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 139747298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).