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

C30H21ClN2O4 — CID 156822495

IUPAC8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3C)c2Cl)ccc1C=O
InChIInChI=1S/C30H21ClN2O4/c1-18-23(20-11-12-33-28(14-20)32-15-22(17-35)30(33)36)5-3-6-24(18)26-8-4-7-25(29(26)31)19-9-10-21(16-34)27(13-19)37-2/h3-17H,1-2H3
InChIKeyJDFWZNCOIWTFLP-UHFFFAOYSA-N
MW508.96 g/mol
LogP6.29
Rot. Bonds6

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

8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822495) has the molecular formula C30H21ClN2O4 and a molecular weight of 508.96 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID156822495
Molecular FormulaC30H21ClN2O4
Molecular Weight508.96 g/mol
Exact Mass508.12
IUPAC Name8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3C)c2Cl)ccc1C=O
InChIInChI=1S/C30H21ClN2O4/c1-18-23(20-11-12-33-28(14-20)32-15-22(17-35)30(33)36)5-3-6-24(18)26-8-4-7-25(29(26)31)19-9-10-21(16-34)27(13-19)37-2/h3-17H,1-2H3
InChIKeyJDFWZNCOIWTFLP-UHFFFAOYSA-N
XLogP6.29
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-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-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822495) is 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3C)c2Cl)ccc1C=O.
What is the InChIKey of 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is JDFWZNCOIWTFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN2O4/c1-18-23(20-11-12-33-28(14-20)32-15-22(17-35)30(33)36)5-3-6-24(18)26-8-4-7-25(29(26)31)19-9-10-21(16-34)27(13-19)37-2/h3-17H,1-2H3.
What are the key properties of 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 508.96 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).