4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid

C17H19Cl2NO4 — CID 21200310

IUPAC4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid
SMILESCCCOC(=O)CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c1-2-9-24-16(23)6-8-17(11-20,7-5-15(21)22)12-3-4-13(18)14(19)10-12/h3-4,10H,2,5-9H2,1H3,(H,21,22)
InChIKeyVPOMGYHFUDEGKX-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.35
Rot. Bonds9

About 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid

4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid (PubChem CID 21200310) has the molecular formula C17H19Cl2NO4 and a molecular weight of 372.25 g/mol. Its IUPAC name is 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid.

Molecular Properties

Compound Name4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid
PubChem CID21200310
Molecular FormulaC17H19Cl2NO4
Molecular Weight372.25 g/mol
Exact Mass371.07
IUPAC Name4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid
SMILESCCCOC(=O)CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c1-2-9-24-16(23)6-8-17(11-20,7-5-15(21)22)12-3-4-13(18)14(19)10-12/h3-4,10H,2,5-9H2,1H3,(H,21,22)
InChIKeyVPOMGYHFUDEGKX-UHFFFAOYSA-N
XLogP4.35
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic 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)-7-oxo-7-propoxyheptanoic acid?
The IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid (CID 21200310) is 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid.
What is the SMILES notation for 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid?
The canonical SMILES for 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid is CCCOC(=O)CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid?
The InChIKey is VPOMGYHFUDEGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO4/c1-2-9-24-16(23)6-8-17(11-20,7-5-15(21)22)12-3-4-13(18)14(19)10-12/h3-4,10H,2,5-9H2,1H3,(H,21,22).
What are the key properties of 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid?
4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid has a molecular weight of 372.25 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid is sourced from PubChem (CID 21200310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).