ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate

C18H25F3NO5P — CID 102441463

IUPACethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate
SMILESCCOC(=O)/C=C(/C(Nc1ccc(C)cc1)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C18H25F3NO5P/c1-5-25-16(23)12-15(28(24,26-6-2)27-7-3)17(18(19,20)21)22-14-10-8-13(4)9-11-14/h8-12,17,22H,5-7H2,1-4H3/b15-12-
InChIKeyVFZHNYPSJYGSNH-QINSGFPZSA-N
MW423.37 g/mol
LogP5.05
Rot. Bonds10

About ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate

ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate (PubChem CID 102441463) has the molecular formula C18H25F3NO5P and a molecular weight of 423.37 g/mol. Its IUPAC name is ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate
PubChem CID102441463
Molecular FormulaC18H25F3NO5P
Molecular Weight423.37 g/mol
Exact Mass423.14
IUPAC Nameethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate
SMILESCCOC(=O)/C=C(/C(Nc1ccc(C)cc1)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C18H25F3NO5P/c1-5-25-16(23)12-15(28(24,26-6-2)27-7-3)17(18(19,20)21)22-14-10-8-13(4)9-11-14/h8-12,17,22H,5-7H2,1-4H3/b15-12-
InChIKeyVFZHNYPSJYGSNH-QINSGFPZSA-N
XLogP5.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
CID 11300263
Diethyl 1-[(4-methylphenyl)amino](2,2,2-tri-fluoroethyl) phosphonate
CID 15182143
ethyl (Z)-2-methyl-3-[4-(trifluoromethyl)anilino]but-2-enoate
CID 44603968
(2E,6E)-8-(3-trifluoromethylanilino)-3,7-dimethyl-2,6-octadien-1-diphosphate
CID 123132263
(2E,6E)-8-(2-trifluoromethylanilino)-3,7-dimethyl-2,6-octadien-1-diphosphate
CID 123132281
Diethyl 1-[(4-methylphenyl)amino]-(2,2,3,3,4,4,5,5-octafluoropentyl)phosphonate
CID 129747209
methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850914
Ethyl 3-diethoxyphosphinyl-5,5,5-trifluoro-4-(4-tolylamino)pentanoate
CID 139092644
ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate
CID 154709354
ethyl (E)-4,4,4-trifluoro-3-(4-propan-2-ylanilino)but-2-enoate
CID 166436989
ethyl (E)-3-[4-(benzylamino)-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 176435950

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate?
The IUPAC name of ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate (CID 102441463) is ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate?
The canonical SMILES for ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate is CCOC(=O)/C=C(/C(Nc1ccc(C)cc1)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate?
The InChIKey is VFZHNYPSJYGSNH-QINSGFPZSA-N. The full InChI is InChI=1S/C18H25F3NO5P/c1-5-25-16(23)12-15(28(24,26-6-2)27-7-3)17(18(19,20)21)22-14-10-8-13(4)9-11-14/h8-12,17,22H,5-7H2,1-4H3/b15-12-.
What are the key properties of ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate?
ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate has a molecular weight of 423.37 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate is sourced from PubChem (CID 102441463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).