ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C16H20F3O5P — CID 5467230

IUPACethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc(C(F)(F)F)c1)P(=O)(OCC)OCC
InChIInChI=1S/C16H20F3O5P/c1-4-22-15(20)14(25(21,23-5-2)24-6-3)11-12-8-7-9-13(10-12)16(17,18)19/h7-11H,4-6H2,1-3H3/b14-11+
InChIKeyMEDXYYIKJQZTTB-SDNWHVSQSA-N
MW380.30 g/mol
LogP4.88
Rot. Bonds8

About ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5467230) has the molecular formula C16H20F3O5P and a molecular weight of 380.30 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5467230
Molecular FormulaC16H20F3O5P
Molecular Weight380.30 g/mol
Exact Mass380.10
IUPAC Nameethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc(C(F)(F)F)c1)P(=O)(OCC)OCC
InChIInChI=1S/C16H20F3O5P/c1-4-22-15(20)14(25(21,23-5-2)24-6-3)11-12-8-7-9-13(10-12)16(17,18)19/h7-11H,4-6H2,1-3H3/b14-11+
InChIKeyMEDXYYIKJQZTTB-SDNWHVSQSA-N
XLogP4.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.88
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 (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
CID 23419513
(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 88636969
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate
CID 10711215
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46497662
ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate
CID 54459072
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5467230) is ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C(=C\c1cccc(C(F)(F)F)c1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is MEDXYYIKJQZTTB-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H20F3O5P/c1-4-22-15(20)14(25(21,23-5-2)24-6-3)11-12-8-7-9-13(10-12)16(17,18)19/h7-11H,4-6H2,1-3H3/b14-11+.
What are the key properties of ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 380.30 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5467230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).