[4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone

C25H25FNO4P — CID 66737080

IUPAC[4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)COP=O)cc3)c(F)c2)cc1
InChIInChI=1S/C25H25FNO4P/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/h2-11,14,28H,12-13,15-16,27H2,1H3
InChIKeyMXGBJGFUKBTNDB-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.88
Rot. Bonds10

About [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone

[4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone (PubChem CID 66737080) has the molecular formula C25H25FNO4P and a molecular weight of 453.45 g/mol. Its IUPAC name is [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
PubChem CID66737080
Molecular FormulaC25H25FNO4P
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name[4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)COP=O)cc3)c(F)c2)cc1
InChIInChI=1S/C25H25FNO4P/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/h2-11,14,28H,12-13,15-16,27H2,1H3
InChIKeyMXGBJGFUKBTNDB-UHFFFAOYSA-N
XLogP4.88
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
CID 10710924
[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
ditert-butyl [4-[2-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 57624625
1-[4-[(3R)-3-amino-4-hydroxy-3-methylbutyl]phenyl]-6,6,6-trifluorohexan-1-one
CID 57935275
1-[4-(3-Amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one
CID 69005997
[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)butoxy]-oxophosphanium
CID 173013329
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone (CID 66737080) is [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(-c3ccc(CCC(N)(CO)COP=O)cc3)c(F)c2)cc1.
What is the InChIKey of [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The InChIKey is MXGBJGFUKBTNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FNO4P/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/h2-11,14,28H,12-13,15-16,27H2,1H3.
What are the key properties of [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
[4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone has a molecular weight of 453.45 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 66737080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).