(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate

C27H31O4P — CID 90417871

IUPAC(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate
SMILESCC(C)CC(CC(C)OC(=O)c1ccccc1)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31O4P/c1-21(2)19-24(20-22(3)30-27(28)23-13-7-4-8-14-23)31-32(29,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21-22,24H,19-20H2,1-3H3
InChIKeyMAXRINFXYVEEOF-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.98
Rot. Bonds10

About (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate

(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate (PubChem CID 90417871) has the molecular formula C27H31O4P and a molecular weight of 450.52 g/mol. Its IUPAC name is (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate.

Molecular Properties

Compound Name(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate
PubChem CID90417871
Molecular FormulaC27H31O4P
Molecular Weight450.52 g/mol
Exact Mass450.20
IUPAC Name(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate
SMILESCC(C)CC(CC(C)OC(=O)c1ccccc1)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31O4P/c1-21(2)19-24(20-22(3)30-27(28)23-13-7-4-8-14-23)31-32(29,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21-22,24H,19-20H2,1-3H3
InChIKeyMAXRINFXYVEEOF-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.98
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

(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
(5-diphenylphosphoryloxy-1,1,1-trifluoro-4-methylhexan-3-yl) benzoate
CID 90416303
[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
CID 90416942
4-(ethylamino)pentan-2-yl benzoate
CID 90020670
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
5-benzoyloxyheptan-2-yl benzoate
CID 21302116

Frequently Asked Questions

What is the IUPAC name of (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate?
The IUPAC name of (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate (CID 90417871) is (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate.
What is the SMILES notation for (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate?
The canonical SMILES for (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate is CC(C)CC(CC(C)OC(=O)c1ccccc1)OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate?
The InChIKey is MAXRINFXYVEEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O4P/c1-21(2)19-24(20-22(3)30-27(28)23-13-7-4-8-14-23)31-32(29,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21-22,24H,19-20H2,1-3H3.
What are the key properties of (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate?
(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate has a molecular weight of 450.52 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate is sourced from PubChem (CID 90417871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).