ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate

C26H31O5P — CID 123855205

IUPACethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H31O5P/c1-9-31-24(27)21(8)14-32(30,25(28)22-17(4)10-15(2)11-18(22)5)26(29)23-19(6)12-16(3)13-20(23)7/h10-14H,9H2,1-8H3
InChIKeyDDDNYQOQHQSWFA-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.35
Rot. Bonds7

About ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate

ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate (PubChem CID 123855205) has the molecular formula C26H31O5P and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate
PubChem CID123855205
Molecular FormulaC26H31O5P
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Nameethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H31O5P/c1-9-31-24(27)21(8)14-32(30,25(28)22-17(4)10-15(2)11-18(22)5)26(29)23-19(6)12-16(3)13-20(23)7/h10-14H,9H2,1-8H3
InChIKeyDDDNYQOQHQSWFA-UHFFFAOYSA-N
XLogP6.35
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
CID 66884379
[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183541
[chloro-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 90240714
lithium;hydride;(2,4,6-trimethylbenzoyl)phosphonic acid
CID 175208689
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
[(2-methylpropan-2-yl)oxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 125497314
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
[ethyl-(2,4,6-trimethoxybenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183748
2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521276
[ethoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone;[methoxy(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 161461233
[phenyl(2-phenylprop-1-enyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 91322259

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate (CID 123855205) is ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate is CCOC(=O)C(C)=CP(=O)(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate?
The InChIKey is DDDNYQOQHQSWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O5P/c1-9-31-24(27)21(8)14-32(30,25(28)22-17(4)10-15(2)11-18(22)5)26(29)23-19(6)12-16(3)13-20(23)7/h10-14H,9H2,1-8H3.
What are the key properties of ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate?
ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate has a molecular weight of 454.50 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate is sourced from PubChem (CID 123855205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).