8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C29H17Cl2FN2O4 — CID 156822239

IUPAC8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)c(F)cc1C=O
InChIInChI=1S/C29H17Cl2FN2O4/c1-38-25-12-23(24(32)10-17(25)14-35)22-7-3-6-21(28(22)31)20-5-2-4-19(27(20)30)16-8-9-34-26(11-16)33-13-18(15-36)29(34)37/h2-15H,1H3
InChIKeyPDUQQIBNSGJGOQ-UHFFFAOYSA-N
MW547.37 g/mol
LogP6.78
Rot. Bonds6

About 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822239) 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-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID156822239
Molecular FormulaC29H17Cl2FN2O4
Molecular Weight547.37 g/mol
Exact Mass546.05
IUPAC Name8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)c(F)cc1C=O
InChIInChI=1S/C29H17Cl2FN2O4/c1-38-25-12-23(24(32)10-17(25)14-35)22-7-3-6-21(28(22)31)20-5-2-4-19(27(20)30)16-8-9-34-26(11-16)33-13-18(15-36)29(34)37/h2-15H,1H3
InChIKeyPDUQQIBNSGJGOQ-UHFFFAOYSA-N
XLogP6.78
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.37
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-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-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822239) is 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-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-5-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-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)c(F)cc1C=O.
What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is PDUQQIBNSGJGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2FN2O4/c1-38-25-12-23(24(32)10-17(25)14-35)22-7-3-6-21(28(22)31)20-5-2-4-19(27(20)30)16-8-9-34-26(11-16)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-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[2-chloro-3-[2-chloro-3-(2-fluoro-4-formyl-5-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-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).