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

C25H23O3P — CID 144597456

IUPAC(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)cc(C)c1C(=O)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23O3P/c1-4-23(26)28-17-20-16-18(2)15-19(3)24(20)25(27)29(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16H,1,17H2,2-3H3
InChIKeyQYAVDKVSRBZEPD-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.81
Rot. Bonds7

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

(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate (PubChem CID 144597456) has the molecular formula C25H23O3P and a molecular weight of 402.43 g/mol. Its IUPAC name is (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
PubChem CID144597456
Molecular FormulaC25H23O3P
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(C)cc(C)c1C(=O)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23O3P/c1-4-23(26)28-17-20-16-18(2)15-19(3)24(20)25(27)29(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16H,1,17H2,2-3H3
InChIKeyQYAVDKVSRBZEPD-UHFFFAOYSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
The IUPAC name of (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate (CID 144597456) is (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate.
What is the SMILES notation for (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
The canonical SMILES for (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate is C=CC(=O)OCc1cc(C)cc(C)c1C(=O)P(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
The InChIKey is QYAVDKVSRBZEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O3P/c1-4-23(26)28-17-20-16-18(2)15-19(3)24(20)25(27)29(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-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate?
(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate has a molecular weight of 402.43 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate is sourced from PubChem (CID 144597456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).