[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium

C25H26FNO4P+ — CID 173013329

IUPAC[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)CO[PH+]=O)cc3)c(F)c2)cc1
InChIInChI=1S/C25H26FNO4P/c1-17-2-6-20(7-3-17)24(29)21-10-11-22(23(26)14-21)19-8-4-18(5-9-19)12-13-25(27,15-28)16-31-32-30/h2-11,14,28,32H,12-13,15-16,27H2,1H3/q+1
InChIKeyTVHZGIYKJQGCLJ-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.61
Rot. Bonds10

About [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium

[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium (PubChem CID 173013329) has the molecular formula C25H26FNO4P+ and a molecular weight of 454.46 g/mol. Its IUPAC name is [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
PubChem CID173013329
Molecular FormulaC25H26FNO4P+
Molecular Weight454.46 g/mol
Exact Mass454.16
IUPAC Name[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)CO[PH+]=O)cc3)c(F)c2)cc1
InChIInChI=1S/C25H26FNO4P/c1-17-2-6-20(7-3-17)24(29)21-10-11-22(23(26)14-21)19-8-4-18(5-9-19)12-13-25(27,15-28)16-31-32-30/h2-11,14,28,32H,12-13,15-16,27H2,1H3/q+1
InChIKeyTVHZGIYKJQGCLJ-UHFFFAOYSA-N
XLogP4.61
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone
CID 46195027
[4-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 24852152
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 57624608
[4-[4-[3-Amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 66737080
[3-[3-Amino-4,4-dihydroxy-3-(hydroxymethyl)-4-(1-oxo-2,4-dioxa-1lambda5-phosphabicyclo[1.1.0]butan-3-yl)butyl]-2-fluoro-6-phenylphenyl]-(4-methylphenyl)methanone
CID 141610063
[4-[4-(3-Amino-4-hydroxy-3-methylbutyl)phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 143570763
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
CID 24852150
1-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-5-phenylpentan-1-one
CID 9863481
[2-Amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate
CID 10181410
[2-Amino-4-[4-(5-cyclohexylpentanoyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 10225316
[2-Amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate
CID 10226663
1-[4-[4-[6-Amino-7-hydroxy-6-(hydroxymethyl)heptyl]phenyl]phenyl]butan-1-one
CID 11501860

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
The IUPAC name of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium (CID 173013329) is [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium.
What is the SMILES notation for [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
The canonical SMILES for [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium is Cc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)CO[PH+]=O)cc3)c(F)c2)cc1.
What is the InChIKey of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
The InChIKey is TVHZGIYKJQGCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4P/c1-17-2-6-20(7-3-17)24(29)21-10-11-22(23(26)14-21)19-8-4-18(5-9-19)12-13-25(27,15-28)16-31-32-30/h2-11,14,28,32H,12-13,15-16,27H2,1H3/q+1.
What are the key properties of [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium?
[2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium has a molecular weight of 454.46 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium is sourced from PubChem (CID 173013329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).