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

C30H18ClF3N2O4 — CID 156822464

IUPAC8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1c(-c2ccn3c(=O)c(C=O)cnc3c2)cccc1-c1cccc(-c2ccc(C=O)c(OC(F)(F)F)c2)c1Cl
InChIInChI=1S/C30H18ClF3N2O4/c1-17-22(19-10-11-36-27(13-19)35-14-21(16-38)29(36)39)4-2-5-23(17)25-7-3-6-24(28(25)31)18-8-9-20(15-37)26(12-18)40-30(32,33)34/h2-16H,1H3
InChIKeyRXPQTDRWXRHSRI-UHFFFAOYSA-N
MW562.93 g/mol
LogP7.18
Rot. Bonds6

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

8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822464) has the molecular formula C30H18ClF3N2O4 and a molecular weight of 562.93 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID156822464
Molecular FormulaC30H18ClF3N2O4
Molecular Weight562.93 g/mol
Exact Mass562.09
IUPAC Name8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1c(-c2ccn3c(=O)c(C=O)cnc3c2)cccc1-c1cccc(-c2ccc(C=O)c(OC(F)(F)F)c2)c1Cl
InChIInChI=1S/C30H18ClF3N2O4/c1-17-22(19-10-11-36-27(13-19)35-14-21(16-38)29(36)39)4-2-5-23(17)25-7-3-6-24(28(25)31)18-8-9-20(15-37)26(12-18)40-30(32,33)34/h2-16H,1H3
InChIKeyRXPQTDRWXRHSRI-UHFFFAOYSA-N
XLogP7.18
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.93
LogP ≤ 57.18
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-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822464) is 8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1c(-c2ccn3c(=O)c(C=O)cnc3c2)cccc1-c1cccc(-c2ccc(C=O)c(OC(F)(F)F)c2)c1Cl.
What is the InChIKey of 8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is RXPQTDRWXRHSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF3N2O4/c1-17-22(19-10-11-36-27(13-19)35-14-21(16-38)29(36)39)4-2-5-23(17)25-7-3-6-24(28(25)31)18-8-9-20(15-37)26(12-18)40-30(32,33)34/h2-16H,1H3.
What are the key properties of 8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 562.93 g/mol, XLogP of 7.18, 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-(trifluoromethoxy)phenyl]phenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).