4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate

C65H69O14P3 — CID 161000292

IUPAC4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc(P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)cc1.CCOP(=O)(C(=O)c1ccccc1C(=O)OCCCCOC(=O)c1ccccc1C(=O)P(=O)(OCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36O10P2.C29H33O4P/c1-3-45-47(41,27-17-7-5-8-18-27)35(39)31-23-13-11-21-29(31)33(37)43-25-15-16-26-44-34(38)30-22-12-14-24-32(30)36(40)48(42,46-4-2)28-19-9-6-10-20-28;1-7-29(5,6)28(31)33-19-23-13-15-25(16-14-23)34(32,24-11-9-8-10-12-24)27(30)26-21(3)17-20(2)18-22(26)4/h5-14,17-24H,3-4,15-16,25-26H2,1-2H3;8-18H,7,19H2,1-6H3
InChIKeyTVTZCDCZWASQAS-UHFFFAOYSA-N
MW1167.17 g/mol
LogP13.29
Rot. Bonds25

About 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate

4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate (PubChem CID 161000292) has the molecular formula C65H69O14P3 and a molecular weight of 1167.17 g/mol. Its IUPAC name is 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate
PubChem CID161000292
Molecular FormulaC65H69O14P3
Molecular Weight1167.17 g/mol
Exact Mass1166.39
IUPAC Name4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc(P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)cc1.CCOP(=O)(C(=O)c1ccccc1C(=O)OCCCCOC(=O)c1ccccc1C(=O)P(=O)(OCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36O10P2.C29H33O4P/c1-3-45-47(41,27-17-7-5-8-18-27)35(39)31-23-13-11-21-29(31)33(37)43-25-15-16-26-44-34(38)30-22-12-14-24-32(30)36(40)48(42,46-4-2)28-19-9-6-10-20-28;1-7-29(5,6)28(31)33-19-23-13-15-25(16-14-23)34(32,24-11-9-8-10-12-24)27(30)26-21(3)17-20(2)18-22(26)4/h5-14,17-24H,3-4,15-16,25-26H2,1-2H3;8-18H,7,19H2,1-6H3
InChIKeyTVTZCDCZWASQAS-UHFFFAOYSA-N
XLogP13.29
TPSA199.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.17
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[ethoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone;[methoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 161461233
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
[ethoxy(phenyl)phosphoryl]-(2,4,5-trimethylphenyl)methanone
CID 171613029
[(4-fluorophenyl)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 155797932
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
bis(4-phenylphenyl)phosphoryl-(2,4,6-trimethylphenyl)methanone
CID 162462409
dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene
CID 160937449
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
CID 140903511
(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 118231450
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]-phenylmethanone
CID 118237088

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate (CID 161000292) is 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1ccc(P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)cc1.CCOP(=O)(C(=O)c1ccccc1C(=O)OCCCCOC(=O)c1ccccc1C(=O)P(=O)(OCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate?
The InChIKey is TVTZCDCZWASQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O10P2.C29H33O4P/c1-3-45-47(41,27-17-7-5-8-18-27)35(39)31-23-13-11-21-29(31)33(37)43-25-15-16-26-44-34(38)30-22-12-14-24-32(30)36(40)48(42,46-4-2)28-19-9-6-10-20-28;1-7-29(5,6)28(31)33-19-23-13-15-25(16-14-23)34(32,24-11-9-8-10-12-24)27(30)26-21(3)17-20(2)18-22(26)4/h5-14,17-24H,3-4,15-16,25-26H2,1-2H3;8-18H,7,19H2,1-6H3.
What are the key properties of 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate?
4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate has a molecular weight of 1167.17 g/mol, XLogP of 13.29, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethoxy(phenyl)phosphoryl]carbonylbenzoyl]oxybutyl 2-[ethoxy(phenyl)phosphoryl]carbonylbenzoate;[4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]phenyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161000292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).