1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one

C19H14Cl3NO2 — CID 50942920

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one
SMILESO=c1ccn(Cc2ccc(Cl)cc2)cc1C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H14Cl3NO2/c20-13-6-4-12(5-7-13)10-23-9-8-17(24)14(11-23)19(25)18-15(21)2-1-3-16(18)22/h1-9,11,19,25H,10H2
InChIKeyZKBNJGQGZHLNHX-UHFFFAOYSA-N
MW394.69 g/mol
LogP4.94
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one

1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one (PubChem CID 50942920) has the molecular formula C19H14Cl3NO2 and a molecular weight of 394.69 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one
PubChem CID50942920
Molecular FormulaC19H14Cl3NO2
Molecular Weight394.69 g/mol
Exact Mass393.01
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one
SMILESO=c1ccn(Cc2ccc(Cl)cc2)cc1C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H14Cl3NO2/c20-13-6-4-12(5-7-13)10-23-9-8-17(24)14(11-23)19(25)18-15(21)2-1-3-16(18)22/h1-9,11,19,25H,10H2
InChIKeyZKBNJGQGZHLNHX-UHFFFAOYSA-N
XLogP4.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one (CID 50942920) is 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one is O=c1ccn(Cc2ccc(Cl)cc2)cc1C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The InChIKey is ZKBNJGQGZHLNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NO2/c20-13-6-4-12(5-7-13)10-23-9-8-17(24)14(11-23)19(25)18-15(21)2-1-3-16(18)22/h1-9,11,19,25H,10H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one has a molecular weight of 394.69 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one is sourced from PubChem (CID 50942920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).