2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C26H29F2NO5 — CID 46049456

IUPAC2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(OC)c(C2CC(=O)N(Cc3ccc(F)cc3F)C(C)=C2C(=O)OCC(C)C)c1
InChIInChI=1S/C26H29F2NO5/c1-15(2)14-34-26(31)25-16(3)29(13-17-6-7-18(27)10-22(17)28)24(30)12-21(25)20-11-19(32-4)8-9-23(20)33-5/h6-11,15,21H,12-14H2,1-5H3
InChIKeyGPBFAIIFVYSPJM-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.97
Rot. Bonds8

About 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 46049456) has the molecular formula C26H29F2NO5 and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID46049456
Molecular FormulaC26H29F2NO5
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(OC)c(C2CC(=O)N(Cc3ccc(F)cc3F)C(C)=C2C(=O)OCC(C)C)c1
InChIInChI=1S/C26H29F2NO5/c1-15(2)14-34-26(31)25-16(3)29(13-17-6-7-18(27)10-22(17)28)24(30)12-21(25)20-11-19(32-4)8-9-23(20)33-5/h6-11,15,21H,12-14H2,1-5H3
InChIKeyGPBFAIIFVYSPJM-UHFFFAOYSA-N
XLogP4.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 46049456) is 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is COc1ccc(OC)c(C2CC(=O)N(Cc3ccc(F)cc3F)C(C)=C2C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GPBFAIIFVYSPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO5/c1-15(2)14-34-26(31)25-16(3)29(13-17-6-7-18(27)10-22(17)28)24(30)12-21(25)20-11-19(32-4)8-9-23(20)33-5/h6-11,15,21H,12-14H2,1-5H3.
What are the key properties of 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 473.52 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 46049456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).