ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate

C22H22F6NO5P — CID 154709354

IUPACethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate
SMILESCCOC(=O)/C=C/N(c1ccccc1)C(c1ccccc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C22H22F6NO5P/c1-2-32-19(30)13-14-29(18-11-7-4-8-12-18)20(17-9-5-3-6-10-17)35(31,33-15-21(23,24)25)34-16-22(26,27)28/h3-14,20H,2,15-16H2,1H3/b14-13+
InChIKeyIZLYADVKLOKWNM-BUHFOSPRSA-N
MW525.38 g/mol
LogP6.62
Rot. Bonds11

About ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate

ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate (PubChem CID 154709354) has the molecular formula C22H22F6NO5P and a molecular weight of 525.38 g/mol. Its IUPAC name is ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate
PubChem CID154709354
Molecular FormulaC22H22F6NO5P
Molecular Weight525.38 g/mol
Exact Mass525.11
IUPAC Nameethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate
SMILESCCOC(=O)/C=C/N(c1ccccc1)C(c1ccccc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C22H22F6NO5P/c1-2-32-19(30)13-14-29(18-11-7-4-8-12-18)20(17-9-5-3-6-10-17)35(31,33-15-21(23,24)25)34-16-22(26,27)28/h3-14,20H,2,15-16H2,1H3/b14-13+
InChIKeyIZLYADVKLOKWNM-BUHFOSPRSA-N
XLogP6.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 56.62
H-Bond Donors ≤ 50
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 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate
CID 138963936
methyl 3-(N-benzylanilino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 178144850
ethyl (E)-2-diethoxyphosphoryl-3-(4-dimethylaminophenyl)prop-2-enoate
CID 1550160
3-(4-N,N-Dimethylaminophenyl)propenoic acid, 2-(diethoxyphosphinyl)-, ethyl ester
CID 5379382
Diethyl 2-[2-(dimethoxyphosphoryl)quinolin-1(2h)-yl]maleate
CID 129838167
Dimethyl 2-[2-(diethoxyphosphoryl)quinolin-1(2h)-yl]maleate
CID 129838245
Diethyl 2-[2-(diethoxyphosphoryl)quinolin-1(2h)-yl]maleate
CID 129838284
methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
CID 132519611
ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
CID 132519612
diethyl 2-[[N-ethyl-3-(trifluoromethyl)anilino]methylidene]propanedioate
CID 21822088
ethyl (Z)-3-diethoxyphosphoryl-5,5,5-trifluoro-4-(4-methylanilino)pent-2-enoate
CID 102441463
ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 58412272

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate (CID 154709354) is ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate is CCOC(=O)/C=C/N(c1ccccc1)C(c1ccccc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate?
The InChIKey is IZLYADVKLOKWNM-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H22F6NO5P/c1-2-32-19(30)13-14-29(18-11-7-4-8-12-18)20(17-9-5-3-6-10-17)35(31,33-15-21(23,24)25)34-16-22(26,27)28/h3-14,20H,2,15-16H2,1H3/b14-13+.
What are the key properties of ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate?
ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate has a molecular weight of 525.38 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate is sourced from PubChem (CID 154709354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).