[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate

C20H18F3NO6 — CID 5076449

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H18F3NO6/c1-27-16-8-9-17(28-2)13(11-16)3-10-19(26)29-12-18(25)24-14-4-6-15(7-5-14)30-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyQRJLJPWGKFFAPF-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.80
Rot. Bonds8

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 5076449) has the molecular formula C20H18F3NO6 and a molecular weight of 425.36 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID5076449
Molecular FormulaC20H18F3NO6
Molecular Weight425.36 g/mol
Exact Mass425.11
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H18F3NO6/c1-27-16-8-9-17(28-2)13(11-16)3-10-19(26)29-12-18(25)24-14-4-6-15(7-5-14)30-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyQRJLJPWGKFFAPF-UHFFFAOYSA-N
XLogP3.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.80
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

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4563686
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653984
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653913
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 26750295
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 71954149
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (Z)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2120781
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949456
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 5076449) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(C=CC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is QRJLJPWGKFFAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO6/c1-27-16-8-9-17(28-2)13(11-16)3-10-19(26)29-12-18(25)24-14-4-6-15(7-5-14)30-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 425.36 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5076449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).