[2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate

C24H34NO6P — CID 11525519

IUPAC[2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate
SMILESCCCC(=O)c1ccc(-c2ccc(CCCCCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C24H34NO6P/c1-2-6-23(27)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-4-3-5-16-24(25,17-26)18-31-32(28,29)30/h8-15,26H,2-7,16-18,25H2,1H3,(H2,28,29,30)
InChIKeyUKJJTPGEMGCHGH-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.24
Rot. Bonds14

About [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate

[2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate (PubChem CID 11525519) has the molecular formula C24H34NO6P and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate
PubChem CID11525519
Molecular FormulaC24H34NO6P
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Name[2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate
SMILESCCCC(=O)c1ccc(-c2ccc(CCCCCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C24H34NO6P/c1-2-6-23(27)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-4-3-5-16-24(25,17-26)18-31-32(28,29)30/h8-15,26H,2-7,16-18,25H2,1H3,(H2,28,29,30)
InChIKeyUKJJTPGEMGCHGH-UHFFFAOYSA-N
XLogP4.24
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.24
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-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate?
The IUPAC name of [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate (CID 11525519) is [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate is CCCC(=O)c1ccc(-c2ccc(CCCCCC(N)(CO)COP(=O)(O)O)cc2)cc1.
What is the InChIKey of [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate?
The InChIKey is UKJJTPGEMGCHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO6P/c1-2-6-23(27)22-14-12-21(13-15-22)20-10-8-19(9-11-20)7-4-3-5-16-24(25,17-26)18-31-32(28,29)30/h8-15,26H,2-7,16-18,25H2,1H3,(H2,28,29,30).
What are the key properties of [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate?
[2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate has a molecular weight of 463.51 g/mol, XLogP of 4.24, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-7-[4-(4-butanoylphenyl)phenyl]-2-(hydroxymethyl)heptyl] dihydrogen phosphate is sourced from PubChem (CID 11525519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).