[2,3-di(propan-2-yl)phenyl] diphenyl phosphate

C24H27O4P — CID 67406044

IUPAC[2,3-di(propan-2-yl)phenyl] diphenyl phosphate
SMILESCC(C)c1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1C(C)C
InChIInChI=1S/C24H27O4P/c1-18(2)22-16-11-17-23(24(22)19(3)4)28-29(25,26-20-12-7-5-8-13-20)27-21-14-9-6-10-15-21/h5-19H,1-4H3
InChIKeyPFZZYSFEOJLJQQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP7.58
Rot. Bonds8

About [2,3-di(propan-2-yl)phenyl] diphenyl phosphate

[2,3-di(propan-2-yl)phenyl] diphenyl phosphate (PubChem CID 67406044) has the molecular formula C24H27O4P and a molecular weight of 410.45 g/mol. Its IUPAC name is [2,3-di(propan-2-yl)phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[2,3-di(propan-2-yl)phenyl] diphenyl phosphate
PubChem CID67406044
Molecular FormulaC24H27O4P
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name[2,3-di(propan-2-yl)phenyl] diphenyl phosphate
SMILESCC(C)c1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1C(C)C
InChIInChI=1S/C24H27O4P/c1-18(2)22-16-11-17-23(24(22)19(3)4)28-29(25,26-20-12-7-5-8-13-20)27-21-14-9-6-10-15-21/h5-19H,1-4H3
InChIKeyPFZZYSFEOJLJQQ-UHFFFAOYSA-N
XLogP7.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tri-p-cresyl phosphate
CID 6529
Diphenyl cresyl phosphate
CID 520263
o-Cresyl phosphate
CID 6527
Tri-m-cresyl phosphate
CID 11232
Monocresyl diphenyl phosphate
CID 6528
Tris(3,5-xylenyl)phosphate
CID 33133
Tris(isopropylphenyl) phosphate
CID 75628
Trixylenyl phosphate
CID 19736
Tris(p-t-butylphenyl) phosphate
CID 6530
p-tert-Butylphenyl diphenyl phosphate
CID 70425
Bis(isopropylphenyl) phenyl phosphate
CID 34149
Tris(2,4-di-tert-butylphenyl) phosphite
CID 91601

Frequently Asked Questions

What is the IUPAC name of [2,3-di(propan-2-yl)phenyl] diphenyl phosphate?
The IUPAC name of [2,3-di(propan-2-yl)phenyl] diphenyl phosphate (CID 67406044) is [2,3-di(propan-2-yl)phenyl] diphenyl phosphate.
What is the SMILES notation for [2,3-di(propan-2-yl)phenyl] diphenyl phosphate?
The canonical SMILES for [2,3-di(propan-2-yl)phenyl] diphenyl phosphate is CC(C)c1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1C(C)C.
What is the InChIKey of [2,3-di(propan-2-yl)phenyl] diphenyl phosphate?
The InChIKey is PFZZYSFEOJLJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27O4P/c1-18(2)22-16-11-17-23(24(22)19(3)4)28-29(25,26-20-12-7-5-8-13-20)27-21-14-9-6-10-15-21/h5-19H,1-4H3.
What are the key properties of [2,3-di(propan-2-yl)phenyl] diphenyl phosphate?
[2,3-di(propan-2-yl)phenyl] diphenyl phosphate has a molecular weight of 410.45 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(propan-2-yl)phenyl] diphenyl phosphate is sourced from PubChem (CID 67406044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).