(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate

C25H23O4P — CID 118231450

IUPAC(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23O4P/c1-4-23(26)29-17-20-16-18(2)15-19(3)24(20)25(27)30(28,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16H,1,17H2,2-3H3
InChIKeyYQRYURGDKVPUNP-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.69
Rot. Bonds7

About (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate

(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate (PubChem CID 118231450) has the molecular formula C25H23O4P and a molecular weight of 418.43 g/mol. Its IUPAC name is (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
PubChem CID118231450
Molecular FormulaC25H23O4P
Molecular Weight418.43 g/mol
Exact Mass418.13
IUPAC Name(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23O4P/c1-4-23(26)29-17-20-16-18(2)15-19(3)24(20)25(27)30(28,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16H,1,17H2,2-3H3
InChIKeyYQRYURGDKVPUNP-UHFFFAOYSA-N
XLogP4.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 144597456
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
CID 157152357
CID 157152357
4-O-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 118231427
[(4-fluorophenyl)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 155797932
bis(4-phenylphenyl)phosphoryl-(2,4,6-trimethylphenyl)methanone
CID 162462409
1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
CID 22373905
[2-ethenoxyethyl(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 58752978
4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
CID 118234152
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354

Frequently Asked Questions

What is the IUPAC name of (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
The IUPAC name of (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate (CID 118231450) is (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate.
What is the SMILES notation for (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
The canonical SMILES for (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate is C=CC(=O)OCc1cc(C)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
The InChIKey is YQRYURGDKVPUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O4P/c1-4-23(26)29-17-20-16-18(2)15-19(3)24(20)25(27)30(28,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16H,1,17H2,2-3H3.
What are the key properties of (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
(2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate has a molecular weight of 418.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate is sourced from PubChem (CID 118231450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).