(E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one

C22H18ClNO — CID 46880723

IUPAC(E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(-c2ccc(C(=O)/C=C/c3ccccc3Cl)cn2)c1C
InChIInChI=1S/C22H18ClNO/c1-15-6-5-8-19(16(15)2)21-12-10-18(14-24-21)22(25)13-11-17-7-3-4-9-20(17)23/h3-14H,1-2H3/b13-11+
InChIKeyPAZFLALJTFRZOK-ACCUITESSA-N
MW347.85 g/mol
LogP5.91
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 46880723) has the molecular formula C22H18ClNO and a molecular weight of 347.85 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
PubChem CID46880723
Molecular FormulaC22H18ClNO
Molecular Weight347.85 g/mol
Exact Mass347.11
IUPAC Name(E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one
SMILESCc1cccc(-c2ccc(C(=O)/C=C/c3ccccc3Cl)cn2)c1C
InChIInChI=1S/C22H18ClNO/c1-15-6-5-8-19(16(15)2)21-12-10-18(14-24-21)22(25)13-11-17-7-3-4-9-20(17)23/h3-14H,1-2H3/b13-11+
InChIKeyPAZFLALJTFRZOK-ACCUITESSA-N
XLogP5.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one 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 (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one (CID 46880723) is (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one is Cc1cccc(-c2ccc(C(=O)/C=C/c3ccccc3Cl)cn2)c1C.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is PAZFLALJTFRZOK-ACCUITESSA-N. The full InChI is InChI=1S/C22H18ClNO/c1-15-6-5-8-19(16(15)2)21-12-10-18(14-24-21)22(25)13-11-17-7-3-4-9-20(17)23/h3-14H,1-2H3/b13-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 347.85 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[6-(2,3-dimethylphenyl)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 46880723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).