[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C20H18F3NO4 — CID 7690200

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO4/c1-13-3-9-17(27-2)16(11-13)24-18(25)12-28-19(26)10-6-14-4-7-15(8-5-14)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)/b10-6+
InChIKeyICCWPWQBZZQCOY-UXBLZVDNSA-N
MW393.36 g/mol
LogP4.22
Rot. Bonds6

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7690200) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7690200
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO4/c1-13-3-9-17(27-2)16(11-13)24-18(25)12-28-19(26)10-6-14-4-7-15(8-5-14)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)/b10-6+
InChIKeyICCWPWQBZZQCOY-UXBLZVDNSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219004
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690170
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223591
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223777
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791028
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7690200) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ICCWPWQBZZQCOY-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-13-3-9-17(27-2)16(11-13)24-18(25)12-28-19(26)10-6-14-4-7-15(8-5-14)20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)/b10-6+.
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 393.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7690200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).