ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate

C31H26F3O3P — CID 102110201

IUPACethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(C)c1-c1ccc(C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26F3O3P/c1-3-37-29(35)20-17-23-12-10-11-22(2)30(23)27-19-18-24(31(32,33)34)21-28(27)38(36,25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-21H,3H2,1-2H3/b20-17+
InChIKeyMHGUURBCXFVKRE-LVZFUZTISA-N
MW534.51 g/mol
LogP6.90
Rot. Bonds7

About ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate

ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate (PubChem CID 102110201) has the molecular formula C31H26F3O3P and a molecular weight of 534.51 g/mol. Its IUPAC name is ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate
PubChem CID102110201
Molecular FormulaC31H26F3O3P
Molecular Weight534.51 g/mol
Exact Mass534.16
IUPAC Nameethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(C)c1-c1ccc(C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26F3O3P/c1-3-37-29(35)20-17-23-12-10-11-22(2)30(23)27-19-18-24(31(32,33)34)21-28(27)38(36,25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-21H,3H2,1-2H3/b20-17+
InChIKeyMHGUURBCXFVKRE-LVZFUZTISA-N
XLogP6.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.90
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

ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 3-[2-[phenyl(pyridin-2-yl)phosphoryl]phenyl]prop-2-enoate
CID 155666561
ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate
CID 134957819
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 76590475
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 87393641
ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342694
benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate
CID 72702720
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate (CID 102110201) is ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(C)c1-c1ccc(C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate?
The InChIKey is MHGUURBCXFVKRE-LVZFUZTISA-N. The full InChI is InChI=1S/C31H26F3O3P/c1-3-37-29(35)20-17-23-12-10-11-22(2)30(23)27-19-18-24(31(32,33)34)21-28(27)38(36,25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-21H,3H2,1-2H3/b20-17+.
What are the key properties of ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate?
ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate has a molecular weight of 534.51 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 102110201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).