[3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate

C27H25O4P — CID 139777341

IUPAC[3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate
SMILESCc1ccc(-c2c(-c3ccccc3)ccc(OP(=O)(O)O)c2C(C)c2ccccc2)cc1
InChIInChI=1S/C27H25O4P/c1-19-13-15-23(16-14-19)27-24(22-11-7-4-8-12-22)17-18-25(31-32(28,29)30)26(27)20(2)21-9-5-3-6-10-21/h3-18,20H,1-2H3,(H2,28,29,30)
InChIKeyLJDWOVYJZNFFPH-UHFFFAOYSA-N
MW444.47 g/mol
LogP6.95
Rot. Bonds6

About [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate

[3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate (PubChem CID 139777341) has the molecular formula C27H25O4P and a molecular weight of 444.47 g/mol. Its IUPAC name is [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate
PubChem CID139777341
Molecular FormulaC27H25O4P
Molecular Weight444.47 g/mol
Exact Mass444.15
IUPAC Name[3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate
SMILESCc1ccc(-c2c(-c3ccccc3)ccc(OP(=O)(O)O)c2C(C)c2ccccc2)cc1
InChIInChI=1S/C27H25O4P/c1-19-13-15-23(16-14-19)27-24(22-11-7-4-8-12-22)17-18-25(31-32(28,29)30)26(27)20(2)21-9-5-3-6-10-21/h3-18,20H,1-2H3,(H2,28,29,30)
InChIKeyLJDWOVYJZNFFPH-UHFFFAOYSA-N
XLogP6.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-diphenyl-4-propan-2-ylphenyl) dihydrogen phosphate
CID 150021932
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
(4-methylphenyl)-(4-methyl-2-phenylphenoxy)phosphinic acid
CID 87624270
(2-phenylphenyl) dihydrogen phosphate
CID 19371408
1-methyl-4-(2-phenylphenyl)benzene;phosphoric acid
CID 67896941
[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 70148143
(4-phenyl-2,3-dipropylphenyl) dihydrogen phosphate
CID 139623826
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
[2,3-di(nonyl)-4-phenylphenyl] dihydrogen phosphate
CID 22481171
ethoxyethane;(2-phenylphenyl) dihydrogen phosphate
CID 67681230
[2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate
CID 174999552
[2-(3-hydroxyphenyl)-4-methylphenyl] dihydrogen phosphate
CID 67822669

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate?
The IUPAC name of [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate (CID 139777341) is [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate is Cc1ccc(-c2c(-c3ccccc3)ccc(OP(=O)(O)O)c2C(C)c2ccccc2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate?
The InChIKey is LJDWOVYJZNFFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25O4P/c1-19-13-15-23(16-14-19)27-24(22-11-7-4-8-12-22)17-18-25(31-32(28,29)30)26(27)20(2)21-9-5-3-6-10-21/h3-18,20H,1-2H3,(H2,28,29,30).
What are the key properties of [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate?
[3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate has a molecular weight of 444.47 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-4-phenyl-2-(1-phenylethyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 139777341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).