[2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C21H28F2NO6P — CID 46205132

IUPAC[2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIInChI=1S/C21H28F2NO6P/c1-2-3-10-29-20-12-18(22)17(11-19(20)23)16-6-4-15(5-7-16)8-9-21(24,13-25)14-30-31(26,27)28/h4-7,11-12,25H,2-3,8-10,13-14,24H2,1H3,(H2,26,27,28)
InChIKeySPYWTTPKTMFRKZ-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.54
Rot. Bonds12

About [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46205132) has the molecular formula C21H28F2NO6P and a molecular weight of 459.43 g/mol. Its IUPAC name is [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46205132
Molecular FormulaC21H28F2NO6P
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIInChI=1S/C21H28F2NO6P/c1-2-3-10-29-20-12-18(22)17(11-19(20)23)16-6-4-15(5-7-16)8-9-21(24,13-25)14-30-31(26,27)28/h4-7,11-12,25H,2-3,8-10,13-14,24H2,1H3,(H2,26,27,28)
InChIKeySPYWTTPKTMFRKZ-UHFFFAOYSA-N
XLogP3.54
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46205132) is [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F.
What is the InChIKey of [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is SPYWTTPKTMFRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2NO6P/c1-2-3-10-29-20-12-18(22)17(11-19(20)23)16-6-4-15(5-7-16)8-9-21(24,13-25)14-30-31(26,27)28/h4-7,11-12,25H,2-3,8-10,13-14,24H2,1H3,(H2,26,27,28).
What are the key properties of [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 459.43 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46205132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).