1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate

C36H39O7P — CID 141478110

IUPAC1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(C)OC(=O)C=C)c2C)c2ccccc2)c1C
InChIInChI=1S/C36H39O7P/c1-11-29(37)42-26(9)31-20(3)18-22(5)33(24(31)7)35(39)44(41,28-16-14-13-15-17-28)36(40)34-23(6)19-21(4)32(25(34)8)27(10)43-30(38)12-2/h11-19,26-27H,1-2H2,3-10H3
InChIKeyUSASDYBIYDTFON-UHFFFAOYSA-N
MW614.68 g/mol
LogP7.79
Rot. Bonds11

About 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate

1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate (PubChem CID 141478110) has the molecular formula C36H39O7P and a molecular weight of 614.68 g/mol. Its IUPAC name is 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate
PubChem CID141478110
Molecular FormulaC36H39O7P
Molecular Weight614.68 g/mol
Exact Mass614.24
IUPAC Name1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(C)OC(=O)C=C)c2C)c2ccccc2)c1C
InChIInChI=1S/C36H39O7P/c1-11-29(37)42-26(9)31-20(3)18-22(5)33(24(31)7)35(39)44(41,28-16-14-13-15-17-28)36(40)34-23(6)19-21(4)32(25(34)8)27(10)43-30(38)12-2/h11-19,26-27H,1-2H2,3-10H3
InChIKeyUSASDYBIYDTFON-UHFFFAOYSA-N
XLogP7.79
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]-(2,3,4,6-tetramethylphenyl)methanone
CID 18514326
1-phenylethyl prop-2-enoate
CID 175321764
2-methyl-1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(2-methylprop-2-enoyl)benzoyl]phosphoryl]carbonylphenyl]propan-1-one
CID 163832285
[phenyl-[2,4,6-trimethyl-3-[[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl]benzoyl]phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 123284449
[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone
CID 175769024
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 118231427
2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
CID 140903554
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 118231450
1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 155602654
1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
CID 118070006

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate?
The IUPAC name of 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) is 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate.
What is the SMILES notation for 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate?
The canonical SMILES for 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate is C=CC(=O)OC(C)c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(C)OC(=O)C=C)c2C)c2ccccc2)c1C.
What is the InChIKey of 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate?
The InChIKey is USASDYBIYDTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39O7P/c1-11-29(37)42-26(9)31-20(3)18-22(5)33(24(31)7)35(39)44(41,28-16-14-13-15-17-28)36(40)34-23(6)19-21(4)32(25(34)8)27(10)43-30(38)12-2/h11-19,26-27H,1-2H2,3-10H3.
What are the key properties of 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate?
1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate has a molecular weight of 614.68 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trimethyl-3-[phenyl-[2,4,6-trimethyl-3-(1-prop-2-enoyloxyethyl)benzoyl]phosphoryl]carbonylphenyl]ethyl prop-2-enoate is sourced from PubChem (CID 141478110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).