8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C29H17Cl2FN2O4 — CID 156822238

About 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822238) has the molecular formula C29H17Cl2FN2O4 and a molecular weight of 547.37 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• PubChem CID: 156822238
• Molecular Formula: C29H17Cl2FN2O4
• Molecular Weight: 547.37 g/mol
• Exact Mass: 546.05
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• SMILES: COc1c(C=O)ccc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)c1F
• InChI: InChI=1S/C29H17Cl2FN2O4/c1-38-28-17(14-35)8-9-23(27(28)32)22-7-3-6-21(26(22)31)20-5-2-4-19(25(20)30)16-10-11-34-24(12-16)33-13-18(15-36)29(34)37/h2-15H,1H3
• InChIKey: LHMOIVZMIPGMHM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 77.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.37
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822238) is 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1c(C=O)ccc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)c1F.

What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The InChIKey is LHMOIVZMIPGMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2FN2O4/c1-38-28-17(14-35)8-9-23(27(28)32)22-7-3-6-21(26(22)31)20-5-2-4-19(25(20)30)16-10-11-34-24(12-16)33-13-18(15-36)29(34)37/h2-15H,1H3.

What are the key properties of 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 547.37 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-3-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).