3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C25H28ClNO4 — CID 118694569

IUPAC3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)=C1C
InChIInChI=1S/C25H28ClNO4/c1-18-24(25(29)31-15-6-9-19-7-4-3-5-8-19)22(20-10-12-21(26)13-11-20)17-23(28)27(18)14-16-30-2/h3-5,7-8,10-13,22H,6,9,14-17H2,1-2H3
InChIKeyPXASRTHMOZEGGH-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.75
Rot. Bonds9

About 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 118694569) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID118694569
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)=C1C
InChIInChI=1S/C25H28ClNO4/c1-18-24(25(29)31-15-6-9-19-7-4-3-5-8-19)22(20-10-12-21(26)13-11-20)17-23(28)27(18)14-16-30-2/h3-5,7-8,10-13,22H,6,9,14-17H2,1-2H3
InChIKeyPXASRTHMOZEGGH-UHFFFAOYSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 118694569) is 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)=C1C.
What is the InChIKey of 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PXASRTHMOZEGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-18-24(25(29)31-15-6-9-19-7-4-3-5-8-19)22(20-10-12-21(26)13-11-20)17-23(28)27(18)14-16-30-2/h3-5,7-8,10-13,22H,6,9,14-17H2,1-2H3.
What are the key properties of 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 118694569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).