1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate

C21H29O4P — CID 162514643

IUPAC1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate
SMILESCC(C)c1ccc(CC(C)(OP(=O)(O)O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H29O4P/c1-15(2)18-8-6-17(7-9-18)14-21(5,25-26(22,23)24)20-12-10-19(11-13-20)16(3)4/h6-13,15-16H,14H2,1-5H3,(H2,22,23,24)
InChIKeyALFQQXSPFKWYIY-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.50
Rot. Bonds7

About 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate

1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate (PubChem CID 162514643) has the molecular formula C21H29O4P and a molecular weight of 376.43 g/mol. Its IUPAC name is 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate
PubChem CID162514643
Molecular FormulaC21H29O4P
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate
SMILESCC(C)c1ccc(CC(C)(OP(=O)(O)O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H29O4P/c1-15(2)18-8-6-17(7-9-18)14-21(5,25-26(22,23)24)20-12-10-19(11-13-20)16(3)4/h6-13,15-16H,14H2,1-5H3,(H2,22,23,24)
InChIKeyALFQQXSPFKWYIY-UHFFFAOYSA-N
XLogP5.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.50
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 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate?
The IUPAC name of 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate (CID 162514643) is 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate?
The canonical SMILES for 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate is CC(C)c1ccc(CC(C)(OP(=O)(O)O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate?
The InChIKey is ALFQQXSPFKWYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O4P/c1-15(2)18-8-6-17(7-9-18)14-21(5,25-26(22,23)24)20-12-10-19(11-13-20)16(3)4/h6-13,15-16H,14H2,1-5H3,(H2,22,23,24).
What are the key properties of 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate?
1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate has a molecular weight of 376.43 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 162514643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).