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

C29H17Cl2FN2O4 — CID 156822233

IUPAC8-[2-chloro-3-[2-chloro-3-(3-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)cc(F)c1C=O
InChIInChI=1S/C29H17Cl2FN2O4/c1-38-25-11-17(10-24(32)23(25)15-36)20-5-3-7-22(28(20)31)21-6-2-4-19(27(21)30)16-8-9-34-26(12-16)33-13-18(14-35)29(34)37/h2-15H,1H3
InChIKeyJJEBJABAMQMNLF-UHFFFAOYSA-N
MW547.37 g/mol
LogP6.78
Rot. Bonds6

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

8-[2-chloro-3-[2-chloro-3-(3-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822233) 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-(3-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-(3-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID156822233
Molecular FormulaC29H17Cl2FN2O4
Molecular Weight547.37 g/mol
Exact Mass546.05
IUPAC Name8-[2-chloro-3-[2-chloro-3-(3-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)cc(F)c1C=O
InChIInChI=1S/C29H17Cl2FN2O4/c1-38-25-11-17(10-24(32)23(25)15-36)20-5-3-7-22(28(20)31)21-6-2-4-19(27(21)30)16-8-9-34-26(12-16)33-13-18(14-35)29(34)37/h2-15H,1H3
InChIKeyJJEBJABAMQMNLF-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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-(3-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-(3-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822233) is 8-[2-chloro-3-[2-chloro-3-(3-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-(3-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-(3-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)cc(F)c1C=O.
What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-(3-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is JJEBJABAMQMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2FN2O4/c1-38-25-11-17(10-24(32)23(25)15-36)20-5-3-7-22(28(20)31)21-6-2-4-19(27(21)30)16-8-9-34-26(12-16)33-13-18(14-35)29(34)37/h2-15H,1H3.
What are the key properties of 8-[2-chloro-3-[2-chloro-3-(3-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[2-chloro-3-[2-chloro-3-(3-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-(3-fluoro-4-formyl-5-methoxyphenyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).