1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene

C24H35O3P — CID 69177598

IUPAC1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OP(C)(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H35O3P/c1-22(2,3)26-20-14-10-18(11-15-20)24(7,8)19-12-16-21(17-13-19)27-28(9,25)23(4,5)6/h10-17H,1-9H3
InChIKeyPJYROVISBGHGIK-UHFFFAOYSA-N
MW402.52 g/mol
LogP7.28
Rot. Bonds5

About 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene

1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene (PubChem CID 69177598) has the molecular formula C24H35O3P and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene.

Molecular Properties

Compound Name1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene
PubChem CID69177598
Molecular FormulaC24H35O3P
Molecular Weight402.52 g/mol
Exact Mass402.23
IUPAC Name1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OP(C)(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H35O3P/c1-22(2,3)26-20-14-10-18(11-15-20)24(7,8)19-12-16-21(17-13-19)27-28(9,25)23(4,5)6/h10-17H,1-9H3
InChIKeyPJYROVISBGHGIK-UHFFFAOYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 57.28
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

[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-[2-(4-dimethylphosphoryloxyphenyl)propan-2-yl]-4-propan-2-yloxybenzene;ethane
CID 168985818
1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 134419560
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
(4-tert-butylphenoxy)-methylphosphinate
CID 2313159
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
CID 58750857
N-[[4-[2-[4-bis[bis(prop-2-enyl)amino]phosphoryloxyphenyl]propan-2-yl]phenoxy]-[bis(prop-2-enyl)amino]phosphoryl]-N-prop-2-enylprop-2-en-1-amine
CID 102152569
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
1-tert-butyl-4-[chloro(methyl)phosphoryl]oxybenzene
CID 71670386
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
1-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 535218

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene?
The IUPAC name of 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene (CID 69177598) is 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene.
What is the SMILES notation for 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene?
The canonical SMILES for 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene is CC(C)(C)Oc1ccc(C(C)(C)c2ccc(OP(C)(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene?
The InChIKey is PJYROVISBGHGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O3P/c1-22(2,3)26-20-14-10-18(11-15-20)24(7,8)19-12-16-21(17-13-19)27-28(9,25)23(4,5)6/h10-17H,1-9H3.
What are the key properties of 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene?
1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene has a molecular weight of 402.52 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[tert-butyl(methyl)phosphoryl]oxyphenyl]propan-2-yl]-4-[(2-methylpropan-2-yl)oxy]benzene is sourced from PubChem (CID 69177598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).