ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate

C37H33O3P — CID 163363478

IUPACethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1)Cc1ccccc1-c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33O3P/c1-3-40-37(38)30(26-28-22-24-31(39-2)25-23-28)27-29-14-10-11-19-34(29)35-20-12-13-21-36(35)41(32-15-6-4-7-16-32)33-17-8-5-9-18-33/h4-26H,3,27H2,1-2H3/b30-26+
InChIKeyLMNRHPGLKKQLFR-URGPHPNLSA-N
MW556.64 g/mol
LogP7.31
Rot. Bonds10

About ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate

ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 163363478) has the molecular formula C37H33O3P and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID163363478
Molecular FormulaC37H33O3P
Molecular Weight556.64 g/mol
Exact Mass556.22
IUPAC Nameethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)cc1)Cc1ccccc1-c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33O3P/c1-3-40-37(38)30(26-28-22-24-31(39-2)25-23-28)27-29-14-10-11-19-34(29)35-20-12-13-21-36(35)41(32-15-6-4-7-16-32)33-17-8-5-9-18-33/h4-26H,3,27H2,1-2H3/b30-26+
InChIKeyLMNRHPGLKKQLFR-URGPHPNLSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.31
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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Related Compounds

methyl 4-(2-diphenylphosphanylphenyl)-3-(2-ethoxycarbonyl-3-phenylprop-2-enyl)benzoate
CID 175427328
(E)-2-[[2-(2-diphenylphosphanyl-4-methylphenyl)phenyl]methyl]-3-phenylprop-2-enoic acid
CID 175427316
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate
CID 6375627
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
CID 172866097
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate (CID 163363478) is ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC)cc1)Cc1ccccc1-c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LMNRHPGLKKQLFR-URGPHPNLSA-N. The full InChI is InChI=1S/C37H33O3P/c1-3-40-37(38)30(26-28-22-24-31(39-2)25-23-28)27-29-14-10-11-19-34(29)35-20-12-13-21-36(35)41(32-15-6-4-7-16-32)33-17-8-5-9-18-33/h4-26H,3,27H2,1-2H3/b30-26+.
What are the key properties of ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate?
ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 556.64 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[2-(2-diphenylphosphanylphenyl)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163363478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).