bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone

C53H42Cl2N2O5 — CID 91382832

IUPACbis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone
SMILESO=C(C1=CN(CCO)C=C(c2ccc(C(=O)c3ccc(C4=CN(CCO)C=C(C(=O)c5ccccc5)C4c4ccccc4Cl)cc3)cc2)C1c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C53H42Cl2N2O5/c54-47-17-9-7-15-41(47)49-43(31-56(27-29-58)33-45(49)52(61)37-11-3-1-4-12-37)35-19-23-39(24-20-35)51(60)40-25-21-36(22-26-40)44-32-57(28-30-59)34-46(53(62)38-13-5-2-6-14-38)50(44)42-16-8-10-18-48(42)55/h1-26,31-34,49-50,58-59H,27-30H2
InChIKeyVRRUGZNQFWZADK-UHFFFAOYSA-N
MW857.83 g/mol
LogP10.62
Rot. Bonds14

About bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone

bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone (PubChem CID 91382832) has the molecular formula C53H42Cl2N2O5 and a molecular weight of 857.83 g/mol. Its IUPAC name is bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone
PubChem CID91382832
Molecular FormulaC53H42Cl2N2O5
Molecular Weight857.83 g/mol
Exact Mass856.25
IUPAC Namebis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone
SMILESO=C(C1=CN(CCO)C=C(c2ccc(C(=O)c3ccc(C4=CN(CCO)C=C(C(=O)c5ccccc5)C4c4ccccc4Cl)cc3)cc2)C1c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C53H42Cl2N2O5/c54-47-17-9-7-15-41(47)49-43(31-56(27-29-58)33-45(49)52(61)37-11-3-1-4-12-37)35-19-23-39(24-20-35)51(60)40-25-21-36(22-26-40)44-32-57(28-30-59)34-46(53(62)38-13-5-2-6-14-38)50(44)42-16-8-10-18-48(42)55/h1-26,31-34,49-50,58-59H,27-30H2
InChIKeyVRRUGZNQFWZADK-UHFFFAOYSA-N
XLogP10.62
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.83
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

bis[4-[5-benzoyl-1-(2-hydroxyethyl)-4-naphthalen-2-yl-4H-pyridin-3-yl]phenyl]methanone
CID 91457902
[5-benzoyl-4-(2,5-dichlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
CID 16738946
[5-benzoyl-4-(2-bromophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]-phenylmethanone
CID 16739116
[5-benzoyl-1-(2-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridin-3-yl]-phenylmethanone
CID 16739113
[5-benzoyl-1-benzyl-4-(2-methylphenyl)-4H-pyridin-3-yl]-phenylmethanone
CID 16739117
phenyl-(4-phenylphenyl)methanone
CID 155775877
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
methyl 2-[3,5-dibenzoyl-4-(2-methylphenyl)-4H-pyridin-1-yl]acetate
CID 16738913
4-(2-chlorophenyl)-5-(4-chlorophenyl)-1,3-dimethyl-4H-pyridazine
CID 91212747
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
[4-(4-boranylphenyl)phenyl]-phenylmethanone
CID 88897170
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602

Frequently Asked Questions

What is the IUPAC name of bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone?
The IUPAC name of bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone (CID 91382832) is bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone.
What is the SMILES notation for bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone?
The canonical SMILES for bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone is O=C(C1=CN(CCO)C=C(c2ccc(C(=O)c3ccc(C4=CN(CCO)C=C(C(=O)c5ccccc5)C4c4ccccc4Cl)cc3)cc2)C1c1ccccc1Cl)c1ccccc1.
What is the InChIKey of bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone?
The InChIKey is VRRUGZNQFWZADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42Cl2N2O5/c54-47-17-9-7-15-41(47)49-43(31-56(27-29-58)33-45(49)52(61)37-11-3-1-4-12-37)35-19-23-39(24-20-35)51(60)40-25-21-36(22-26-40)44-32-57(28-30-59)34-46(53(62)38-13-5-2-6-14-38)50(44)42-16-8-10-18-48(42)55/h1-26,31-34,49-50,58-59H,27-30H2.
What are the key properties of bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone?
bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone has a molecular weight of 857.83 g/mol, XLogP of 10.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[5-benzoyl-4-(2-chlorophenyl)-1-(2-hydroxyethyl)-4H-pyridin-3-yl]phenyl]methanone is sourced from PubChem (CID 91382832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).