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

C19H14BrCl2NO2 — CID 50942853

IUPAC1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one
SMILESO=c1ccn(Cc2cccc(Br)c2)cc1C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H14BrCl2NO2/c20-13-4-1-3-12(9-13)10-23-8-7-17(24)14(11-23)19(25)18-15(21)5-2-6-16(18)22/h1-9,11,19,25H,10H2
InChIKeyXLVAONCZDYSKEC-UHFFFAOYSA-N
MW439.14 g/mol
LogP5.05
Rot. Bonds4

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

1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one (PubChem CID 50942853) has the molecular formula C19H14BrCl2NO2 and a molecular weight of 439.14 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one
PubChem CID50942853
Molecular FormulaC19H14BrCl2NO2
Molecular Weight439.14 g/mol
Exact Mass436.96
IUPAC Name1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one
SMILESO=c1ccn(Cc2cccc(Br)c2)cc1C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H14BrCl2NO2/c20-13-4-1-3-12(9-13)10-23-8-7-17(24)14(11-23)19(25)18-15(21)5-2-6-16(18)22/h1-9,11,19,25H,10H2
InChIKeyXLVAONCZDYSKEC-UHFFFAOYSA-N
XLogP5.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.14
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one (CID 50942853) is 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one is O=c1ccn(Cc2cccc(Br)c2)cc1C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The InChIKey is XLVAONCZDYSKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2NO2/c20-13-4-1-3-12(9-13)10-23-8-7-17(24)14(11-23)19(25)18-15(21)5-2-6-16(18)22/h1-9,11,19,25H,10H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one has a molecular weight of 439.14 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[(2,6-dichlorophenyl)-hydroxymethyl]pyridin-4-one is sourced from PubChem (CID 50942853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).