dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate

C19H16F3NO5 — CID 168570314

IUPACdimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccccc2)cc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C19H16F3NO5/c1-26-17(24)11-16(18(25)27-2)23-15-9-8-13(10-14(15)19(20,21)22)28-12-6-4-3-5-7-12/h3-11,23H,1-2H3/b16-11+
InChIKeyBDZROTKMCRTJHK-LFIBNONCSA-N
MW395.33 g/mol
LogP4.14
Rot. Bonds6

About dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168570314) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168570314
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Namedimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccccc2)cc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C19H16F3NO5/c1-26-17(24)11-16(18(25)27-2)23-15-9-8-13(10-14(15)19(20,21)22)28-12-6-4-3-5-7-12/h3-11,23H,1-2H3/b16-11+
InChIKeyBDZROTKMCRTJHK-LFIBNONCSA-N
XLogP4.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-phenoxy-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 166414376
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate (CID 168570314) is dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Oc2ccccc2)cc1C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is BDZROTKMCRTJHK-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16F3NO5/c1-26-17(24)11-16(18(25)27-2)23-15-9-8-13(10-14(15)19(20,21)22)28-12-6-4-3-5-7-12/h3-11,23H,1-2H3/b16-11+.
What are the key properties of dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 395.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168570314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).