1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene

C47H54O7P2 — CID 142018417

IUPAC1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene
SMILESCC(C)P(=O)(Oc1ccccc1)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)P(C)(=O)Oc3ccccc3)cc2)cc1.Cc1ccccc1.Oc1ccccc1
InChIInChI=1S/C34H40O6P2.C7H8.C6H6O/c1-26(2)42(36,39-31-16-12-9-13-17-31)40-32-24-20-28(21-25-32)33(3,4)27-18-22-29(23-19-27)37-34(5,6)41(7,35)38-30-14-10-8-11-15-30;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h8-26H,1-7H3;2-6H,1H3;1-5,7H
InChIKeyHIZHRPHFZIUCTI-UHFFFAOYSA-N
MW792.89 g/mol
LogP13.56
Rot. Bonds12

About 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene

1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene (PubChem CID 142018417) has the molecular formula C47H54O7P2 and a molecular weight of 792.89 g/mol. Its IUPAC name is 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene.

Molecular Properties

Compound Name1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene
PubChem CID142018417
Molecular FormulaC47H54O7P2
Molecular Weight792.89 g/mol
Exact Mass792.33
IUPAC Name1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene
SMILESCC(C)P(=O)(Oc1ccccc1)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)P(C)(=O)Oc3ccccc3)cc2)cc1.Cc1ccccc1.Oc1ccccc1
InChIInChI=1S/C34H40O6P2.C7H8.C6H6O/c1-26(2)42(36,39-31-16-12-9-13-17-31)40-32-24-20-28(21-25-32)33(3,4)27-18-22-29(23-19-27)37-34(5,6)41(7,35)38-30-14-10-8-11-15-30;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h8-26H,1-7H3;2-6H,1H3;1-5,7H
InChIKeyHIZHRPHFZIUCTI-UHFFFAOYSA-N
XLogP13.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 513.56
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 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene?
The IUPAC name of 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene (CID 142018417) is 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene.
What is the SMILES notation for 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene?
The canonical SMILES for 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene is CC(C)P(=O)(Oc1ccccc1)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)P(C)(=O)Oc3ccccc3)cc2)cc1.Cc1ccccc1.Oc1ccccc1.
What is the InChIKey of 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene?
The InChIKey is HIZHRPHFZIUCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O6P2.C7H8.C6H6O/c1-26(2)42(36,39-31-16-12-9-13-17-31)40-32-24-20-28(21-25-32)33(3,4)27-18-22-29(23-19-27)37-34(5,6)41(7,35)38-30-14-10-8-11-15-30;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h8-26H,1-7H3;2-6H,1H3;1-5,7H.
What are the key properties of 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene?
1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene has a molecular weight of 792.89 g/mol, XLogP of 13.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(phenoxy)phosphoryl]propan-2-yloxy]-4-[2-[4-[phenoxy(propan-2-yl)phosphoryl]oxyphenyl]propan-2-yl]benzene;phenol;toluene is sourced from PubChem (CID 142018417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).