4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid

C14H13Cl2NO2 — CID 10946444

IUPAC4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid
SMILESC=CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO2/c1-2-6-14(9-17,7-5-13(18)19)10-3-4-11(15)12(16)8-10/h2-4,8H,1,5-7H2,(H,18,19)
InChIKeyPGLDEHWCFNSWPM-UHFFFAOYSA-N
MW298.17 g/mol
LogP4.20
Rot. Bonds6

About 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid

4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid (PubChem CID 10946444) has the molecular formula C14H13Cl2NO2 and a molecular weight of 298.17 g/mol. Its IUPAC name is 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid.

Molecular Properties

Compound Name4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid
PubChem CID10946444
Molecular FormulaC14H13Cl2NO2
Molecular Weight298.17 g/mol
Exact Mass297.03
IUPAC Name4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid
SMILESC=CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO2/c1-2-6-14(9-17,7-5-13(18)19)10-3-4-11(15)12(16)8-10/h2-4,8H,1,5-7H2,(H,18,19)
InChIKeyPGLDEHWCFNSWPM-UHFFFAOYSA-N
XLogP4.20
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic 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 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid?
The IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid (CID 10946444) is 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid.
What is the SMILES notation for 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid?
The canonical SMILES for 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid is C=CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid?
The InChIKey is PGLDEHWCFNSWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2/c1-2-6-14(9-17,7-5-13(18)19)10-3-4-11(15)12(16)8-10/h2-4,8H,1,5-7H2,(H,18,19).
What are the key properties of 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid?
4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid has a molecular weight of 298.17 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic acid is sourced from PubChem (CID 10946444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).