[2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate

C26H31O4P — CID 19889125

IUPAC[2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate
SMILESCCCCc1ccccc1-c1cccc(OP(=O)(O)O)c1-c1ccccc1CCCC
InChIInChI=1S/C26H31O4P/c1-3-5-12-20-14-7-9-16-22(20)24-18-11-19-25(30-31(27,28)29)26(24)23-17-10-8-15-21(23)13-6-4-2/h7-11,14-19H,3-6,12-13H2,1-2H3,(H2,27,28,29)
InChIKeyKJEAGTGKFOLGIF-UHFFFAOYSA-N
MW438.50 g/mol
LogP7.18
Rot. Bonds10

About [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate

[2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate (PubChem CID 19889125) has the molecular formula C26H31O4P and a molecular weight of 438.50 g/mol. Its IUPAC name is [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate
PubChem CID19889125
Molecular FormulaC26H31O4P
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name[2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate
SMILESCCCCc1ccccc1-c1cccc(OP(=O)(O)O)c1-c1ccccc1CCCC
InChIInChI=1S/C26H31O4P/c1-3-5-12-20-14-7-9-16-22(20)24-18-11-19-25(30-31(27,28)29)26(24)23-17-10-8-15-21(23)13-6-4-2/h7-11,14-19H,3-6,12-13H2,1-2H3,(H2,27,28,29)
InChIKeyKJEAGTGKFOLGIF-UHFFFAOYSA-N
XLogP7.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate (CID 19889125) is [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate is CCCCc1ccccc1-c1cccc(OP(=O)(O)O)c1-c1ccccc1CCCC.
What is the InChIKey of [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate?
The InChIKey is KJEAGTGKFOLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O4P/c1-3-5-12-20-14-7-9-16-22(20)24-18-11-19-25(30-31(27,28)29)26(24)23-17-10-8-15-21(23)13-6-4-2/h7-11,14-19H,3-6,12-13H2,1-2H3,(H2,27,28,29).
What are the key properties of [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate?
[2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate has a molecular weight of 438.50 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-butylphenyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 19889125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).