3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione

C27H19ClN2O3 — CID 122221340

IUPAC3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccn1)C(C(=O)c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN2O3/c28-20-14-12-18(13-15-20)23(26(32)21-10-4-6-16-29-21)24(25(31)19-8-2-1-3-9-19)27(33)22-11-5-7-17-30-22/h1-17,23-24H
InChIKeyNRKKSDXNMKWROV-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.48
Rot. Bonds8

About 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione

3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione (PubChem CID 122221340) has the molecular formula C27H19ClN2O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione
PubChem CID122221340
Molecular FormulaC27H19ClN2O3
Molecular Weight454.91 g/mol
Exact Mass454.11
IUPAC Name3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccn1)C(C(=O)c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN2O3/c28-20-14-12-18(13-15-20)23(26(32)21-10-4-6-16-29-21)24(25(31)19-8-2-1-3-9-19)27(33)22-11-5-7-17-30-22/h1-17,23-24H
InChIKeyNRKKSDXNMKWROV-UHFFFAOYSA-N
XLogP5.48
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-(4-chlorophenyl)-1-phenylethanone
CID 14247251
2-O-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 6-O-[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] pyridine-2,6-dicarboxylate
CID 99661934
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
(E)-3-(4-chlorophenyl)-2-pyridin-2-ylprop-2-enoic acid
CID 82090012
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-amino-3-oxo-3-pyridin-2-ylpropanoic acid
CID 116920563
N-(2-oxo-1,2-diphenylethyl)-N-phenylpyridine-2-carboxamide
CID 3847291
gadolinium;pyridine-2-carboxylic acid
CID 175231422
2-(2,2-dibromo-1-phenylethenyl)pyridine
CID 139230167

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione (CID 122221340) is 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione is O=C(c1ccccc1)C(C(=O)c1ccccn1)C(C(=O)c1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione?
The InChIKey is NRKKSDXNMKWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O3/c28-20-14-12-18(13-15-20)23(26(32)21-10-4-6-16-29-21)24(25(31)19-8-2-1-3-9-19)27(33)22-11-5-7-17-30-22/h1-17,23-24H.
What are the key properties of 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione?
3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione has a molecular weight of 454.91 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-phenyl-2-(pyridine-2-carbonyl)-4-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 122221340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).