3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid

C32H34Cl2N2O3 — CID 68883160

IUPAC3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
SMILESCCCC=CCCC(CN(CCC(=O)O)C(=O)c1c(CC)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H34Cl2N2O3/c1-3-5-6-7-8-12-24(22-14-15-28(33)29(34)19-22)21-36(17-16-30(37)38)32(39)31-26(4-2)25(20-35)18-23-11-9-10-13-27(23)31/h6-7,9-11,13-15,18-19,24H,3-5,8,12,16-17,21H2,1-2H3,(H,37,38)
InChIKeyGLLJNPOLBZYSQL-UHFFFAOYSA-N
MW565.54 g/mol
LogP8.42
Rot. Bonds13

About 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid

3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid (PubChem CID 68883160) has the molecular formula C32H34Cl2N2O3 and a molecular weight of 565.54 g/mol. Its IUPAC name is 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
PubChem CID68883160
Molecular FormulaC32H34Cl2N2O3
Molecular Weight565.54 g/mol
Exact Mass564.19
IUPAC Name3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
SMILESCCCC=CCCC(CN(CCC(=O)O)C(=O)c1c(CC)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H34Cl2N2O3/c1-3-5-6-7-8-12-24(22-14-15-28(33)29(34)19-22)21-36(17-16-30(37)38)32(39)31-26(4-2)25(20-35)18-23-11-9-10-13-27(23)31/h6-7,9-11,13-15,18-19,24H,3-5,8,12,16-17,21H2,1-2H3,(H,37,38)
InChIKeyGLLJNPOLBZYSQL-UHFFFAOYSA-N
XLogP8.42
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic 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 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid?
The IUPAC name of 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid (CID 68883160) is 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid is CCCC=CCCC(CN(CCC(=O)O)C(=O)c1c(CC)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid?
The InChIKey is GLLJNPOLBZYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N2O3/c1-3-5-6-7-8-12-24(22-14-15-28(33)29(34)19-22)21-36(17-16-30(37)38)32(39)31-26(4-2)25(20-35)18-23-11-9-10-13-27(23)31/h6-7,9-11,13-15,18-19,24H,3-5,8,12,16-17,21H2,1-2H3,(H,37,38).
What are the key properties of 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid?
3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid has a molecular weight of 565.54 g/mol, XLogP of 8.42, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid is sourced from PubChem (CID 68883160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).