[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

C35H27Cl2N3O4 — CID 140591021

About [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (PubChem CID 140591021) has the molecular formula C35H27Cl2N3O4 and a molecular weight of 624.52 g/mol. Its IUPAC name is [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
• PubChem CID: 140591021
• Molecular Formula: C35H27Cl2N3O4
• Molecular Weight: 624.52 g/mol
• Exact Mass: 623.14
• IUPAC Name: [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
• SMILES: Cc1ccc(CC(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C35H27Cl2N3O4/c1-22-7-8-24(16-27(22)19-33-39-15-13-31(40-33)26-4-3-14-38-20-26)18-32(42)25-11-9-23(10-12-25)17-28(41)21-44-35(43)34-29(36)5-2-6-30(34)37/h2-16,20H,17-19,21H2,1H3
• InChIKey: POZDWRPLWCBQNF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 99.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.52
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The IUPAC name of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (CID 140591021) is [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

What is the SMILES notation for [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The canonical SMILES for [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is Cc1ccc(CC(=O)c2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The InChIKey is POZDWRPLWCBQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl2N3O4/c1-22-7-8-24(16-27(22)19-33-39-15-13-31(40-33)26-4-3-14-38-20-26)18-32(42)25-11-9-23(10-12-25)17-28(41)21-44-35(43)34-29(36)5-2-6-30(34)37/h2-16,20H,17-19,21H2,1H3.

What are the key properties of [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate has a molecular weight of 624.52 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 140591021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).