(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid

C24H22FO5P — CID 54035229

IUPAC(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(C#Cc1c(C)cc2ccccc2c1-c1ccc(F)cc1)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H22FO5P/c1-16-13-18-5-3-4-6-22(18)24(17-7-9-19(25)10-8-17)21(16)11-12-31(29,30-2)15-20(26)14-23(27)28/h3-10,13,20,26H,14-15H2,1-2H3,(H,27,28)/t20-,31?/m0/s1
InChIKeyLILQEPVZROIGMJ-MFYZJFEASA-N
MW440.41 g/mol
LogP5.02
Rot. Bonds6

About (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid

(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 54035229) has the molecular formula C24H22FO5P and a molecular weight of 440.41 g/mol. Its IUPAC name is (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID54035229
Molecular FormulaC24H22FO5P
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(C#Cc1c(C)cc2ccccc2c1-c1ccc(F)cc1)C[C@@H](O)CC(=O)O
InChIInChI=1S/C24H22FO5P/c1-16-13-18-5-3-4-6-22(18)24(17-7-9-19(25)10-8-17)21(16)11-12-31(29,30-2)15-20(26)14-23(27)28/h3-10,13,20,26H,14-15H2,1-2H3,(H,27,28)/t20-,31?/m0/s1
InChIKeyLILQEPVZROIGMJ-MFYZJFEASA-N
XLogP5.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.41
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid (CID 54035229) is (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid is COP(=O)(C#Cc1c(C)cc2ccccc2c1-c1ccc(F)cc1)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is LILQEPVZROIGMJ-MFYZJFEASA-N. The full InChI is InChI=1S/C24H22FO5P/c1-16-13-18-5-3-4-6-22(18)24(17-7-9-19(25)10-8-17)21(16)11-12-31(29,30-2)15-20(26)14-23(27)28/h3-10,13,20,26H,14-15H2,1-2H3,(H,27,28)/t20-,31?/m0/s1.
What are the key properties of (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid?
(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 440.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 54035229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).