[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate

C33H30O8P2 — CID 21035588

IUPAC[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate
SMILESCC(C)(c1ccc(OP(=O)(O)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C33H30O8P2/c1-33(2,26-18-22-31(23-19-26)38-42(34,35)37-28-12-6-3-7-13-28)27-20-24-32(25-21-27)41-43(36,39-29-14-8-4-9-15-29)40-30-16-10-5-11-17-30/h3-25H,1-2H3,(H,34,35)
InChIKeyZJLLNGIRRPTUCW-UHFFFAOYSA-N
MW616.54 g/mol
LogP9.22
Rot. Bonds12

About [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate

[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate (PubChem CID 21035588) has the molecular formula C33H30O8P2 and a molecular weight of 616.54 g/mol. Its IUPAC name is [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate
PubChem CID21035588
Molecular FormulaC33H30O8P2
Molecular Weight616.54 g/mol
Exact Mass616.14
IUPAC Name[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate
SMILESCC(C)(c1ccc(OP(=O)(O)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C33H30O8P2/c1-33(2,26-18-22-31(23-19-26)38-42(34,35)37-28-12-6-3-7-13-28)27-20-24-32(25-21-27)41-43(36,39-29-14-8-4-9-15-29)40-30-16-10-5-11-17-30/h3-25H,1-2H3,(H,34,35)
InChIKeyZJLLNGIRRPTUCW-UHFFFAOYSA-N
XLogP9.22
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
The IUPAC name of [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate (CID 21035588) is [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate.
What is the SMILES notation for [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
The canonical SMILES for [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate is CC(C)(c1ccc(OP(=O)(O)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
The InChIKey is ZJLLNGIRRPTUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O8P2/c1-33(2,26-18-22-31(23-19-26)38-42(34,35)37-28-12-6-3-7-13-28)27-20-24-32(25-21-27)41-43(36,39-29-14-8-4-9-15-29)40-30-16-10-5-11-17-30/h3-25H,1-2H3,(H,34,35).
What are the key properties of [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate has a molecular weight of 616.54 g/mol, XLogP of 9.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate is sourced from PubChem (CID 21035588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).