4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid

C14H13Cl2NO4 — CID 11782462

IUPAC4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid
SMILESN#CC(CCC(=O)O)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO4/c15-10-2-1-9(7-11(10)16)14(8-17,5-3-12(18)19)6-4-13(20)21/h1-2,7H,3-6H2,(H,18,19)(H,20,21)
InChIKeyFBEFHEYRENJMCY-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.48
Rot. Bonds7

About 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid

4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid (PubChem CID 11782462) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid.

Molecular Properties

Compound Name4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid
PubChem CID11782462
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid
SMILESN#CC(CCC(=O)O)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO4/c15-10-2-1-9(7-11(10)16)14(8-17,5-3-12(18)19)6-4-13(20)21/h1-2,7H,3-6H2,(H,18,19)(H,20,21)
InChIKeyFBEFHEYRENJMCY-UHFFFAOYSA-N
XLogP3.48
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-cyano-4-(3,4-dichlorophenyl)heptanedioic 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)heptanedioic acid?
The IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid (CID 11782462) is 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid.
What is the SMILES notation for 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid?
The canonical SMILES for 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid is N#CC(CCC(=O)O)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid?
The InChIKey is FBEFHEYRENJMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c15-10-2-1-9(7-11(10)16)14(8-17,5-3-12(18)19)6-4-13(20)21/h1-2,7H,3-6H2,(H,18,19)(H,20,21).
What are the key properties of 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid?
4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid has a molecular weight of 330.17 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,4-dichlorophenyl)heptanedioic acid is sourced from PubChem (CID 11782462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).