1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione

C21H16ClNO2 — CID 18939015

IUPAC1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccc(Cl)cc1)c1ccncc1)c1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-18-8-6-17(7-9-18)21(25)19(15-10-12-23-13-11-15)14-20(24)16-4-2-1-3-5-16/h1-13,19H,14H2
InChIKeyJPROHXNITPSECY-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.97
Rot. Bonds6

About 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione

1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione (PubChem CID 18939015) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
PubChem CID18939015
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccc(Cl)cc1)c1ccncc1)c1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-18-8-6-17(7-9-18)21(25)19(15-10-12-23-13-11-15)14-20(24)16-4-2-1-3-5-16/h1-13,19H,14H2
InChIKeyJPROHXNITPSECY-UHFFFAOYSA-N
XLogP4.97
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione
CID 587047
2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione
CID 6710164
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
CID 11839356
4-naphthalen-2-yl-4-oxo-3-pyridin-4-ylbutanoic acid
CID 22185202

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione (CID 18939015) is 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione is O=C(CC(C(=O)c1ccc(Cl)cc1)c1ccncc1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione?
The InChIKey is JPROHXNITPSECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-18-8-6-17(7-9-18)21(25)19(15-10-12-23-13-11-15)14-20(24)16-4-2-1-3-5-16/h1-13,19H,14H2.
What are the key properties of 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione?
1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione has a molecular weight of 349.82 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione is sourced from PubChem (CID 18939015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).