4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid

C27H29FNO5P — CID 57080414

IUPAC4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid
SMILESCCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CCP(=O)(CC(=O)CC(=O)O)OC
InChIInChI=1S/C27H29FNO5P/c1-4-24-23(14-15-35(33,34-3)17-22(30)16-25(31)32)26(19-10-12-21(28)13-11-19)18(2)27(29-24)20-8-6-5-7-9-20/h5-13H,4,14-17H2,1-3H3,(H,31,32)
InChIKeyOQZCKRUYRVXUPJ-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.94
Rot. Bonds11

About 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid

4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid (PubChem CID 57080414) has the molecular formula C27H29FNO5P and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid
PubChem CID57080414
Molecular FormulaC27H29FNO5P
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid
SMILESCCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CCP(=O)(CC(=O)CC(=O)O)OC
InChIInChI=1S/C27H29FNO5P/c1-4-24-23(14-15-35(33,34-3)17-22(30)16-25(31)32)26(19-10-12-21(28)13-11-19)18(2)27(29-24)20-8-6-5-7-9-20/h5-13H,4,14-17H2,1-3H3,(H,31,32)
InChIKeyOQZCKRUYRVXUPJ-UHFFFAOYSA-N
XLogP5.94
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid with MolForge

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Related Compounds

[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]methanol
CID 15099516
4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid
CID 57020376
[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]methanol
CID 15099515
2-[4,6-diethyl-2-(4-fluorophenyl)pyrimidin-5-yl]acetic acid
CID 79218581
N-[3-ethyl-4-(4-fluorophenyl)-1,2-oxazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 162638483
[3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67720418
2-[2-(4-fluorophenyl)-4-methylquinolin-3-yl]acetic acid
CID 18073377
2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid
CID 67715077
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 21471495
4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 67918950
[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium
CID 67714653

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid?
The IUPAC name of 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid (CID 57080414) is 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid is CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CCP(=O)(CC(=O)CC(=O)O)OC.
What is the InChIKey of 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid?
The InChIKey is OQZCKRUYRVXUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FNO5P/c1-4-24-23(14-15-35(33,34-3)17-22(30)16-25(31)32)26(19-10-12-21(28)13-11-19)18(2)27(29-24)20-8-6-5-7-9-20/h5-13H,4,14-17H2,1-3H3,(H,31,32).
What are the key properties of 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid?
4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid has a molecular weight of 497.50 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid is sourced from PubChem (CID 57080414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).