(4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate

C25H20ClNO3 — CID 54188047

IUPAC(4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate
SMILESN#CC(c1cccc(Oc2ccccc2)c1)C(C(=O)Oc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H20ClNO3/c26-19-11-13-21(14-12-19)30-25(28)24(17-9-10-17)23(16-27)18-5-4-8-22(15-18)29-20-6-2-1-3-7-20/h1-8,11-15,17,23-24H,9-10H2
InChIKeyPGMWXGSLHLLWPZ-UHFFFAOYSA-N
MW417.89 g/mol
LogP6.37
Rot. Bonds7

About (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate

(4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate (PubChem CID 54188047) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate
PubChem CID54188047
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name(4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate
SMILESN#CC(c1cccc(Oc2ccccc2)c1)C(C(=O)Oc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H20ClNO3/c26-19-11-13-21(14-12-19)30-25(28)24(17-9-10-17)23(16-27)18-5-4-8-22(15-18)29-20-6-2-1-3-7-20/h1-8,11-15,17,23-24H,9-10H2
InChIKeyPGMWXGSLHLLWPZ-UHFFFAOYSA-N
XLogP6.37
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate 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-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate?
The IUPAC name of (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate (CID 54188047) is (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate.
What is the SMILES notation for (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate?
The canonical SMILES for (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate is N#CC(c1cccc(Oc2ccccc2)c1)C(C(=O)Oc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate?
The InChIKey is PGMWXGSLHLLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c26-19-11-13-21(14-12-19)30-25(28)24(17-9-10-17)23(16-27)18-5-4-8-22(15-18)29-20-6-2-1-3-7-20/h1-8,11-15,17,23-24H,9-10H2.
What are the key properties of (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate?
(4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate has a molecular weight of 417.89 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-cyano-2-cyclopropyl-3-(3-phenoxyphenyl)propanoate is sourced from PubChem (CID 54188047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).