8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C29H16Cl2F2N2O4 — CID 156822359

IUPAC8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1ccc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)cc1OC(F)F
InChIInChI=1S/C29H16Cl2F2N2O4/c30-26-20(16-7-8-18(14-36)24(11-16)39-29(32)33)3-1-5-22(26)23-6-2-4-21(27(23)31)17-9-10-35-25(12-17)34-13-19(15-37)28(35)38/h1-15,29H
InChIKeyATAHKYFUHOAYME-UHFFFAOYSA-N
MW565.36 g/mol
LogP7.23
Rot. Bonds7

About 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822359) has the molecular formula C29H16Cl2F2N2O4 and a molecular weight of 565.36 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID156822359
Molecular FormulaC29H16Cl2F2N2O4
Molecular Weight565.36 g/mol
Exact Mass564.05
IUPAC Name8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1ccc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)cc1OC(F)F
InChIInChI=1S/C29H16Cl2F2N2O4/c30-26-20(16-7-8-18(14-36)24(11-16)39-29(32)33)3-1-5-22(26)23-6-2-4-21(27(23)31)17-9-10-35-25(12-17)34-13-19(15-37)28(35)38/h1-15,29H
InChIKeyATAHKYFUHOAYME-UHFFFAOYSA-N
XLogP7.23
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.36
LogP ≤ 57.23
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-[3-(difluoromethoxy)-4-formylphenyl]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-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822359) is 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1ccc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)cc1OC(F)F.
What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is ATAHKYFUHOAYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Cl2F2N2O4/c30-26-20(16-7-8-18(14-36)24(11-16)39-29(32)33)3-1-5-22(26)23-6-2-4-21(27(23)31)17-9-10-35-25(12-17)34-13-19(15-37)28(35)38/h1-15,29H.
What are the key properties of 8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[2-chloro-3-[2-chloro-3-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 565.36 g/mol, XLogP of 7.23, 7 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-[3-(difluoromethoxy)-4-formylphenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).