[2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate

C25H29O4P — CID 141150227

IUPAC[2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate
SMILESCc1ccccc1-c1cccc(C(C)C)c1OP(=O)(O)Oc1ccccc1C(C)C
InChIInChI=1S/C25H29O4P/c1-17(2)20-12-8-9-16-24(20)28-30(26,27)29-25-21(18(3)4)14-10-15-23(25)22-13-7-6-11-19(22)5/h6-18H,1-5H3,(H,26,27)
InChIKeyYNDPCSPNHQLUGR-UHFFFAOYSA-N
MW424.48 g/mol
LogP7.47
Rot. Bonds7

About [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate

[2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate (PubChem CID 141150227) has the molecular formula C25H29O4P and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate
PubChem CID141150227
Molecular FormulaC25H29O4P
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Name[2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate
SMILESCc1ccccc1-c1cccc(C(C)C)c1OP(=O)(O)Oc1ccccc1C(C)C
InChIInChI=1S/C25H29O4P/c1-17(2)20-12-8-9-16-24(20)28-30(26,27)29-25-21(18(3)4)14-10-15-23(25)22-13-7-6-11-19(22)5/h6-18H,1-5H3,(H,26,27)
InChIKeyYNDPCSPNHQLUGR-UHFFFAOYSA-N
XLogP7.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
2-iodo-1-(2-methylphenyl)-3-propan-2-ylbenzene
CID 139908776
biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)
CID 23499722
(2S)-2-(2,6-dimethylphenoxy)-N'-[2-(2-propan-2-ylphenoxy)acetyl]propanehydrazide
CID 9297781
2-dichlorophosphoryloxy-1,3-di(propan-2-yl)benzene
CID 14943982
2-(2-hydroxyphenyl)-3-(2-methylphenyl)phenol;phosphoric acid
CID 174454896
tris(bis[2,6-di(propan-2-yl)phenyl] phosphate);methanol;neodymium(3+)
CID 139062681
chloro-[2,3-di(propan-2-yl)phenoxy]phosphinic acid
CID 151663674
(2-propan-2-ylphenoxy)methyl dihydrogen phosphate
CID 141133004
[4-(2-methylphenyl)phenyl] phenyl hydrogen phosphate
CID 140973737
1-methyl-2-phenylbenzene;phosphoric acid
CID 159087333

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate?
The IUPAC name of [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate (CID 141150227) is [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate.
What is the SMILES notation for [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate?
The canonical SMILES for [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate is Cc1ccccc1-c1cccc(C(C)C)c1OP(=O)(O)Oc1ccccc1C(C)C.
What is the InChIKey of [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate?
The InChIKey is YNDPCSPNHQLUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29O4P/c1-17(2)20-12-8-9-16-24(20)28-30(26,27)29-25-21(18(3)4)14-10-15-23(25)22-13-7-6-11-19(22)5/h6-18H,1-5H3,(H,26,27).
What are the key properties of [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate?
[2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate has a molecular weight of 424.48 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-6-propan-2-ylphenyl] (2-propan-2-ylphenyl) hydrogen phosphate is sourced from PubChem (CID 141150227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).