2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone

C29H22Cl2FNO2 — CID 123209244

IUPAC2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)nc(-c2cc(CC(=O)c3cc(C)c(F)c(-c4ccccc4Cl)c3)ccc2Cl)c1
InChIInChI=1S/C29H22Cl2FNO2/c1-16-10-21(14-23(29(16)32)22-6-4-5-7-25(22)30)28(35)13-19-8-9-26(31)24(12-19)27-15-20(18(3)34)11-17(2)33-27/h4-12,14-15H,13H2,1-3H3
InChIKeyPRZPWGDQESSUDW-UHFFFAOYSA-N
MW506.40 g/mol
LogP8.11
Rot. Bonds6

About 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone

2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone (PubChem CID 123209244) has the molecular formula C29H22Cl2FNO2 and a molecular weight of 506.40 g/mol. Its IUPAC name is 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone.

Molecular Properties

Compound Name2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone
PubChem CID123209244
Molecular FormulaC29H22Cl2FNO2
Molecular Weight506.40 g/mol
Exact Mass505.10
IUPAC Name2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)nc(-c2cc(CC(=O)c3cc(C)c(F)c(-c4ccccc4Cl)c3)ccc2Cl)c1
InChIInChI=1S/C29H22Cl2FNO2/c1-16-10-21(14-23(29(16)32)22-6-4-5-7-25(22)30)28(35)13-19-8-9-26(31)24(12-19)27-15-20(18(3)34)11-17(2)33-27/h4-12,14-15H,13H2,1-3H3
InChIKeyPRZPWGDQESSUDW-UHFFFAOYSA-N
XLogP8.11
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone?
The IUPAC name of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone (CID 123209244) is 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone.
What is the SMILES notation for 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone?
The canonical SMILES for 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone is CC(=O)c1cc(C)nc(-c2cc(CC(=O)c3cc(C)c(F)c(-c4ccccc4Cl)c3)ccc2Cl)c1.
What is the InChIKey of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone?
The InChIKey is PRZPWGDQESSUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2FNO2/c1-16-10-21(14-23(29(16)32)22-6-4-5-7-25(22)30)28(35)13-19-8-9-26(31)24(12-19)27-15-20(18(3)34)11-17(2)33-27/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone?
2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone has a molecular weight of 506.40 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-6-methyl-2-pyridinyl)-4-chlorophenyl]-1-[3-(2-chlorophenyl)-4-fluoro-5-methylphenyl]ethanone is sourced from PubChem (CID 123209244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).