2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal

C23H19ClFNO4 — CID 138656579

IUPAC2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal
SMILESCOc1cn(C(C=O)Cc2ccccc2)c(=O)cc1-c1c(C(C)=O)ccc(Cl)c1F
InChIInChI=1S/C23H19ClFNO4/c1-14(28)17-8-9-19(24)23(25)22(17)18-11-21(29)26(12-20(18)30-2)16(13-27)10-15-6-4-3-5-7-15/h3-9,11-13,16H,10H2,1-2H3
InChIKeyWNZCEXKWRHEKIS-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.50
Rot. Bonds7

About 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal

2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal (PubChem CID 138656579) has the molecular formula C23H19ClFNO4 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal.

Molecular Properties

Compound Name2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal
PubChem CID138656579
Molecular FormulaC23H19ClFNO4
Molecular Weight427.86 g/mol
Exact Mass427.10
IUPAC Name2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal
SMILESCOc1cn(C(C=O)Cc2ccccc2)c(=O)cc1-c1c(C(C)=O)ccc(Cl)c1F
InChIInChI=1S/C23H19ClFNO4/c1-14(28)17-8-9-19(24)23(25)22(17)18-11-21(29)26(12-20(18)30-2)16(13-27)10-15-6-4-3-5-7-15/h3-9,11-13,16H,10H2,1-2H3
InChIKeyWNZCEXKWRHEKIS-UHFFFAOYSA-N
XLogP4.50
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal?
The IUPAC name of 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal (CID 138656579) is 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal.
What is the SMILES notation for 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal?
The canonical SMILES for 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal is COc1cn(C(C=O)Cc2ccccc2)c(=O)cc1-c1c(C(C)=O)ccc(Cl)c1F.
What is the InChIKey of 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal?
The InChIKey is WNZCEXKWRHEKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4/c1-14(28)17-8-9-19(24)23(25)22(17)18-11-21(29)26(12-20(18)30-2)16(13-27)10-15-6-4-3-5-7-15/h3-9,11-13,16H,10H2,1-2H3.
What are the key properties of 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal?
2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal has a molecular weight of 427.86 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanal is sourced from PubChem (CID 138656579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).