3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid

C17H19Cl2NO4 — CID 18333275

IUPAC3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid
SMILESN#CC(CCOC1CCCCO1)(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c18-13-5-4-12(9-14(13)19)17(11-20,10-15(21)22)6-8-24-16-3-1-2-7-23-16/h4-5,9,16H,1-3,6-8,10H2,(H,21,22)
InChIKeyNMMKFHWQPRGEDN-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.16
Rot. Bonds7

About 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid

3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid (PubChem CID 18333275) has the molecular formula C17H19Cl2NO4 and a molecular weight of 372.25 g/mol. Its IUPAC name is 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid
PubChem CID18333275
Molecular FormulaC17H19Cl2NO4
Molecular Weight372.25 g/mol
Exact Mass371.07
IUPAC Name3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid
SMILESN#CC(CCOC1CCCCO1)(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO4/c18-13-5-4-12(9-14(13)19)17(11-20,10-15(21)22)6-8-24-16-3-1-2-7-23-16/h4-5,9,16H,1-3,6-8,10H2,(H,21,22)
InChIKeyNMMKFHWQPRGEDN-UHFFFAOYSA-N
XLogP4.16
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic 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-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid?
The IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid (CID 18333275) is 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid.
What is the SMILES notation for 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid?
The canonical SMILES for 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid is N#CC(CCOC1CCCCO1)(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid?
The InChIKey is NMMKFHWQPRGEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO4/c18-13-5-4-12(9-14(13)19)17(11-20,10-15(21)22)6-8-24-16-3-1-2-7-23-16/h4-5,9,16H,1-3,6-8,10H2,(H,21,22).
What are the key properties of 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid?
3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid has a molecular weight of 372.25 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid is sourced from PubChem (CID 18333275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).