2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one

C20H16Cl3NO — CID 171355070

IUPAC2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one
SMILESCc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O
InChIInChI=1S/C20H16Cl3NO/c1-13-4-2-7-18(22)16(13)11-17-19(25)8-9-24(20(17)23)12-14-5-3-6-15(21)10-14/h2-10H,11-12H2,1H3
InChIKeyBBNYAJQFXIRAFR-UHFFFAOYSA-N
MW392.71 g/mol
LogP5.76
Rot. Bonds4

About 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one

2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one (PubChem CID 171355070) has the molecular formula C20H16Cl3NO and a molecular weight of 392.71 g/mol. Its IUPAC name is 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one
PubChem CID171355070
Molecular FormulaC20H16Cl3NO
Molecular Weight392.71 g/mol
Exact Mass391.03
IUPAC Name2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one
SMILESCc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O
InChIInChI=1S/C20H16Cl3NO/c1-13-4-2-7-18(22)16(13)11-17-19(25)8-9-24(20(17)23)12-14-5-3-6-15(21)10-14/h2-10H,11-12H2,1H3
InChIKeyBBNYAJQFXIRAFR-UHFFFAOYSA-N
XLogP5.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one?
The IUPAC name of 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one (CID 171355070) is 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one.
What is the SMILES notation for 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one?
The canonical SMILES for 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one is Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O.
What is the InChIKey of 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one?
The InChIKey is BBNYAJQFXIRAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3NO/c1-13-4-2-7-18(22)16(13)11-17-19(25)8-9-24(20(17)23)12-14-5-3-6-15(21)10-14/h2-10H,11-12H2,1H3.
What are the key properties of 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one?
2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one has a molecular weight of 392.71 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2-chloro-6-methylphenyl)methyl]-1-[(3-chlorophenyl)methyl]pyridin-4-one is sourced from PubChem (CID 171355070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).