4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid

C18H21Cl2NO4 — CID 22376625

IUPAC4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
SMILESN#CC(CCOC1CCCCO1)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2NO4/c19-14-5-4-13(11-15(14)20)18(12-21,7-6-16(22)23)8-10-25-17-3-1-2-9-24-17/h4-5,11,17H,1-3,6-10H2,(H,22,23)
InChIKeyKLTAXJKADHUPLB-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.55
Rot. Bonds8

About 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid

4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid (PubChem CID 22376625) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid.

Molecular Properties

Compound Name4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
PubChem CID22376625
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
SMILESN#CC(CCOC1CCCCO1)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H21Cl2NO4/c19-14-5-4-13(11-15(14)20)18(12-21,7-6-16(22)23)8-10-25-17-3-1-2-9-24-17/h4-5,11,17H,1-3,6-10H2,(H,22,23)
InChIKeyKLTAXJKADHUPLB-UHFFFAOYSA-N
XLogP4.55
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic 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)-6-(oxan-2-yloxy)hexanoic acid?
The IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid (CID 22376625) is 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid.
What is the SMILES notation for 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid?
The canonical SMILES for 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid is N#CC(CCOC1CCCCO1)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid?
The InChIKey is KLTAXJKADHUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4/c19-14-5-4-13(11-15(14)20)18(12-21,7-6-16(22)23)8-10-25-17-3-1-2-9-24-17/h4-5,11,17H,1-3,6-10H2,(H,22,23).
What are the key properties of 4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid?
4-cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid has a molecular weight of 386.28 g/mol, XLogP of 4.55, 8 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)-6-(oxan-2-yloxy)hexanoic acid is sourced from PubChem (CID 22376625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).