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

C27H21Cl2NO3 — CID 16738946

IUPAC[5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
SMILESO=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C27H21Cl2NO3/c28-20-11-12-24(29)21(15-20)25-22(26(32)18-7-3-1-4-8-18)16-30(13-14-31)17-23(25)27(33)19-9-5-2-6-10-19/h1-12,15-17,25,31H,13-14H2
InChIKeyNMWCQOMWQFSDQY-UHFFFAOYSA-N
MW478.38 g/mol
LogP5.92
Rot. Bonds7

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

[5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone (PubChem CID 16738946) has the molecular formula C27H21Cl2NO3 and a molecular weight of 478.38 g/mol. Its IUPAC name is [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
PubChem CID16738946
Molecular FormulaC27H21Cl2NO3
Molecular Weight478.38 g/mol
Exact Mass477.09
IUPAC Name[5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
SMILESO=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C27H21Cl2NO3/c28-20-11-12-24(29)21(15-20)25-22(26(32)18-7-3-1-4-8-18)16-30(13-14-31)17-23(25)27(33)19-9-5-2-6-10-19/h1-12,15-17,25,31H,13-14H2
InChIKeyNMWCQOMWQFSDQY-UHFFFAOYSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
The IUPAC name of [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone (CID 16738946) is [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
The canonical SMILES for [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone is O=C(C1=CN(CCO)C=C(C(=O)c2ccccc2)C1c1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
The InChIKey is NMWCQOMWQFSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2NO3/c28-20-11-12-24(29)21(15-20)25-22(26(32)18-7-3-1-4-8-18)16-30(13-14-31)17-23(25)27(33)19-9-5-2-6-10-19/h1-12,15-17,25,31H,13-14H2.
What are the key properties of [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone?
[5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone has a molecular weight of 478.38 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 16738946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).