[5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone

C27H22BrNO3 — CID 16739116

IUPAC[5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
SMILESO=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1ccccc1Br)c1ccccc1
InChIInChI=1S/C27H22BrNO3/c28-24-14-8-7-13-21(24)25-22(26(31)19-9-3-1-4-10-19)17-29(15-16-30)18-23(25)27(32)20-11-5-2-6-12-20/h1-14,17-18,25,30H,15-16H2
InChIKeyYDNOPWCNPFYPOA-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.37
Rot. Bonds7

About [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone

[5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone (PubChem CID 16739116) has the molecular formula C27H22BrNO3 and a molecular weight of 488.38 g/mol. Its IUPAC name is [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
PubChem CID16739116
Molecular FormulaC27H22BrNO3
Molecular Weight488.38 g/mol
Exact Mass487.08
IUPAC Name[5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
SMILESO=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1ccccc1Br)c1ccccc1
InChIInChI=1S/C27H22BrNO3/c28-24-14-8-7-13-21(24)25-22(26(31)19-9-3-1-4-10-19)17-29(15-16-30)18-23(25)27(32)20-11-5-2-6-12-20/h1-14,17-18,25,30H,15-16H2
InChIKeyYDNOPWCNPFYPOA-UHFFFAOYSA-N
XLogP5.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone 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 [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
The IUPAC name of [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone (CID 16739116) is [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
The canonical SMILES for [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone is O=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1ccccc1Br)c1ccccc1.
What is the InChIKey of [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
The InChIKey is YDNOPWCNPFYPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO3/c28-24-14-8-7-13-21(24)25-22(26(31)19-9-3-1-4-10-19)17-29(15-16-30)18-23(25)27(32)20-11-5-2-6-12-20/h1-14,17-18,25,30H,15-16H2.
What are the key properties of [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
[5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone has a molecular weight of 488.38 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 16739116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).