bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate

C25H29O4P — CID 141032360

IUPACbis(2,3-dimethylphenyl) (4-propylphenyl) phosphate
SMILESCCCc1ccc(OP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)cc1
InChIInChI=1S/C25H29O4P/c1-6-9-22-14-16-23(17-15-22)27-30(26,28-24-12-7-10-18(2)20(24)4)29-25-13-8-11-19(3)21(25)5/h7-8,10-17H,6,9H2,1-5H3
InChIKeyKKPXDBFYHNGNKL-UHFFFAOYSA-N
MW424.48 g/mol
LogP7.52
Rot. Bonds8

About bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate

bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate (PubChem CID 141032360) has the molecular formula C25H29O4P and a molecular weight of 424.48 g/mol. Its IUPAC name is bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate.

Molecular Properties

Compound Namebis(2,3-dimethylphenyl) (4-propylphenyl) phosphate
PubChem CID141032360
Molecular FormulaC25H29O4P
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Namebis(2,3-dimethylphenyl) (4-propylphenyl) phosphate
SMILESCCCc1ccc(OP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)cc1
InChIInChI=1S/C25H29O4P/c1-6-9-22-14-16-23(17-15-22)27-30(26,28-24-12-7-10-18(2)20(24)4)29-25-13-8-11-19(3)21(25)5/h7-8,10-17H,6,9H2,1-5H3
InChIKeyKKPXDBFYHNGNKL-UHFFFAOYSA-N
XLogP7.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dimethylphenyl) (4-methylphenyl) phosphate
CID 66990758
dinaphthalen-1-yl (4-propylphenyl) phosphate
CID 139980306
(4-methylphenyl) naphthalen-1-yl (4-propylphenyl) phosphate
CID 139980272
bis(2,3-dimethylphenyl) propyl phosphate
CID 154093147
(4-methylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate
CID 139980315
(3,5-dimethylphenyl) naphthalen-2-yl (4-propylphenyl) phosphate
CID 139980250
tris(4-hexadecylphenyl) phosphate
CID 139663142
bis(2-methylphenyl) phenyl phosphate
CID 14618640
[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
(2,3-dimethylphenyl) phenyl phosphate
CID 21201140
diphenoxyphosphoryl 4-propylbenzoate
CID 175195259
(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate
CID 139980305

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate?
The IUPAC name of bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate (CID 141032360) is bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate.
What is the SMILES notation for bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate?
The canonical SMILES for bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate is CCCc1ccc(OP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)cc1.
What is the InChIKey of bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate?
The InChIKey is KKPXDBFYHNGNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29O4P/c1-6-9-22-14-16-23(17-15-22)27-30(26,28-24-12-7-10-18(2)20(24)4)29-25-13-8-11-19(3)21(25)5/h7-8,10-17H,6,9H2,1-5H3.
What are the key properties of bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate?
bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate has a molecular weight of 424.48 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylphenyl) (4-propylphenyl) phosphate is sourced from PubChem (CID 141032360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).