4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid

C23H22FO5P — CID 57020376

IUPAC4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid
SMILESCc1cc2ccccc2c(-c2ccc(F)cc2)c1CCP(=O)(O)CC(=O)CC(=O)O
InChIInChI=1S/C23H22FO5P/c1-15-12-17-4-2-3-5-21(17)23(16-6-8-18(24)9-7-16)20(15)10-11-30(28,29)14-19(25)13-22(26)27/h2-9,12H,10-11,13-14H2,1H3,(H,26,27)(H,28,29)
InChIKeyKBDZWCCLNJMHCX-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.81
Rot. Bonds8

About 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid

4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid (PubChem CID 57020376) has the molecular formula C23H22FO5P and a molecular weight of 428.40 g/mol. Its IUPAC name is 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid
PubChem CID57020376
Molecular FormulaC23H22FO5P
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid
SMILESCc1cc2ccccc2c(-c2ccc(F)cc2)c1CCP(=O)(O)CC(=O)CC(=O)O
InChIInChI=1S/C23H22FO5P/c1-15-12-17-4-2-3-5-21(17)23(16-6-8-18(24)9-7-16)20(15)10-11-30(28,29)14-19(25)13-22(26)27/h2-9,12H,10-11,13-14H2,1H3,(H,26,27)(H,28,29)
InChIKeyKBDZWCCLNJMHCX-UHFFFAOYSA-N
XLogP4.81
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-methoxyphosphoryl]-3-oxobutanoic acid
CID 57080414
(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 54035229
4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
CID 57085769
4-fluoro-2-(2-methylnaphthalen-1-yl)benzoic acid
CID 81431051
2-[2-(4-fluorophenyl)-4-methylquinolin-3-yl]acetic acid
CID 18073377
phenyl 1-(4-fluorophenyl)naphthalene-2-carboxylate
CID 143110407
7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67923334
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
N-benzyl-3-methyl-4-phenylnaphthalene-2-carboxamide
CID 11783108
2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid
CID 174888275
2-[1-(4-chlorophenyl)-3-(methoxymethyl)naphthalen-2-yl]acetic acid
CID 129163524
3-methyl-2-phenylnaphthalen-1-ol
CID 68536757

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The IUPAC name of 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid (CID 57020376) is 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The canonical SMILES for 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid is Cc1cc2ccccc2c(-c2ccc(F)cc2)c1CCP(=O)(O)CC(=O)CC(=O)O.
What is the InChIKey of 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid?
The InChIKey is KBDZWCCLNJMHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FO5P/c1-15-12-17-4-2-3-5-21(17)23(16-6-8-18(24)9-7-16)20(15)10-11-30(28,29)14-19(25)13-22(26)27/h2-9,12H,10-11,13-14H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid?
4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid has a molecular weight of 428.40 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethyl-hydroxyphosphoryl]-3-oxobutanoic acid is sourced from PubChem (CID 57020376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).