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

C23H15ClN2O4 — CID 175347698

IUPAC8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1cc(-c2cccc(-c3ccn4c(=O)c(C=O)cnc4c3)c2Cl)ccc1C=O
InChIInChI=1S/C23H15ClN2O4/c1-30-20-9-14(5-6-16(20)12-27)18-3-2-4-19(22(18)24)15-7-8-26-21(10-15)25-11-17(13-28)23(26)29/h2-13H,1H3
InChIKeyWUIIPLHOQRROOL-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.32
Rot. Bonds5

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

8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 175347698) has the molecular formula C23H15ClN2O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID175347698
Molecular FormulaC23H15ClN2O4
Molecular Weight418.84 g/mol
Exact Mass418.07
IUPAC Name8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1cc(-c2cccc(-c3ccn4c(=O)c(C=O)cnc4c3)c2Cl)ccc1C=O
InChIInChI=1S/C23H15ClN2O4/c1-30-20-9-14(5-6-16(20)12-27)18-3-2-4-19(22(18)24)15-7-8-26-21(10-15)25-11-17(13-28)23(26)29/h2-13H,1H3
InChIKeyWUIIPLHOQRROOL-UHFFFAOYSA-N
XLogP4.32
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.32
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-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 175347698) is 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1cc(-c2cccc(-c3ccn4c(=O)c(C=O)cnc4c3)c2Cl)ccc1C=O.
What is the InChIKey of 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is WUIIPLHOQRROOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O4/c1-30-20-9-14(5-6-16(20)12-27)18-3-2-4-19(22(18)24)15-7-8-26-21(10-15)25-11-17(13-28)23(26)29/h2-13H,1H3.
What are the key properties of 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 418.84 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-3-(4-formyl-3-methoxyphenyl)phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 175347698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).