1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene

C30H39O3P — CID 118862449

IUPAC1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(OP(=O)(Oc2cccc(C(C)C)c2C(C)C)c2ccccc2)c1C(C)C
InChIInChI=1S/C30H39O3P/c1-20(2)25-16-12-18-27(29(25)22(5)6)32-34(31,24-14-10-9-11-15-24)33-28-19-13-17-26(21(3)4)30(28)23(7)8/h9-23H,1-8H3
InChIKeySPKBXTCLIUIOTF-UHFFFAOYSA-N
MW478.61 g/mol
LogP9.16
Rot. Bonds9

About 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene

1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene (PubChem CID 118862449) has the molecular formula C30H39O3P and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene
PubChem CID118862449
Molecular FormulaC30H39O3P
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(OP(=O)(Oc2cccc(C(C)C)c2C(C)C)c2ccccc2)c1C(C)C
InChIInChI=1S/C30H39O3P/c1-20(2)25-16-12-18-27(29(25)22(5)6)32-34(31,24-14-10-9-11-15-24)33-28-19-13-17-26(21(3)4)30(28)23(7)8/h9-23H,1-8H3
InChIKeySPKBXTCLIUIOTF-UHFFFAOYSA-N
XLogP9.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloro-[2,3-di(propan-2-yl)phenoxy]phosphinic acid
CID 151663674
1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
1-[2,3-di(propan-2-yl)phenyl]peroxyperoxy-2,3-di(propan-2-yl)benzene
CID 141059308
1-phosphorosooxy-2,3-di(propan-2-yl)benzene
CID 141326845
1-chloro-2-[(2-chlorophenoxy)-phenylphosphoryl]oxybenzene
CID 154177622
3-[2-[2,3-di(propan-2-yl)phenoxy]phenyl]propanoic acid
CID 57261152
1-[methyl(phenyl)phosphoryl]-2-propan-2-ylbenzene
CID 44633938
N-diphenylphosphoryl-2,6-di(propan-2-yl)aniline
CID 102170611
[2,6-di(propan-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 139122324
2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene
CID 169085413
CID 177428700
CID 177428700
1-tert-butylperoxy-2,3-di(propan-2-yl)benzene;2-tert-butylperoxy-2-methylpropane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174849588

Frequently Asked Questions

What is the IUPAC name of 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene?
The IUPAC name of 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene (CID 118862449) is 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene.
What is the SMILES notation for 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene?
The canonical SMILES for 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene is CC(C)c1cccc(OP(=O)(Oc2cccc(C(C)C)c2C(C)C)c2ccccc2)c1C(C)C.
What is the InChIKey of 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene?
The InChIKey is SPKBXTCLIUIOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O3P/c1-20(2)25-16-12-18-27(29(25)22(5)6)32-34(31,24-14-10-9-11-15-24)33-28-19-13-17-26(21(3)4)30(28)23(7)8/h9-23H,1-8H3.
What are the key properties of 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene?
1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene has a molecular weight of 478.61 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3-di(propan-2-yl)phenoxy]-phenylphosphoryl]oxy-2,3-di(propan-2-yl)benzene is sourced from PubChem (CID 118862449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).