4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate

C35H37O9P — CID 118231427

IUPAC4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C35H37O9P/c1-7-29(36)42-15-16-43-30(37)13-14-31(38)44-21-27-19-25(5)33(26(6)20-27)35(40)45(41,28-11-9-8-10-12-28)34(39)32-23(3)17-22(2)18-24(32)4/h7-12,17-20H,1,13-16,21H2,2-6H3
InChIKeyRAGSTXHGMJVGKM-UHFFFAOYSA-N
MW632.65 g/mol
LogP5.99
Rot. Bonds14

About 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate

4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate (PubChem CID 118231427) has the molecular formula C35H37O9P and a molecular weight of 632.65 g/mol. Its IUPAC name is 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
PubChem CID118231427
Molecular FormulaC35H37O9P
Molecular Weight632.65 g/mol
Exact Mass632.22
IUPAC Name4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C35H37O9P/c1-7-29(36)42-15-16-43-30(37)13-14-31(38)44-21-27-19-25(5)33(26(6)20-27)35(40)45(41,28-11-9-8-10-12-28)34(39)32-23(3)17-22(2)18-24(32)4/h7-12,17-20H,1,13-16,21H2,2-6H3
InChIKeyRAGSTXHGMJVGKM-UHFFFAOYSA-N
XLogP5.99
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
CID 118234152
(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 118231450
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-hydroxy-2-methyl-1-phenylpropan-1-one;[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 158647497
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
CID 151707072
[2-ethenoxyethyl(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 58752978
[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone
CID 175769024
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521280
(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 144597456
1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate
CID 141478110

Frequently Asked Questions

What is the IUPAC name of 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The IUPAC name of 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate (CID 118231427) is 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate.
What is the SMILES notation for 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The canonical SMILES for 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate is C=CC(=O)OCCOC(=O)CCC(=O)OCc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1.
What is the InChIKey of 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
The InChIKey is RAGSTXHGMJVGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37O9P/c1-7-29(36)42-15-16-43-30(37)13-14-31(38)44-21-27-19-25(5)33(26(6)20-27)35(40)45(41,28-11-9-8-10-12-28)34(39)32-23(3)17-22(2)18-24(32)4/h7-12,17-20H,1,13-16,21H2,2-6H3.
What are the key properties of 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate?
4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate has a molecular weight of 632.65 g/mol, XLogP of 5.99, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate is sourced from PubChem (CID 118231427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).