[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C20H18F3NO4 — CID 7690230

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO4/c1-27-17-9-4-15(5-10-17)12-24-18(25)13-28-19(26)11-6-14-2-7-16(8-3-14)20(21,22)23/h2-11H,12-13H2,1H3,(H,24,25)/b11-6+
InChIKeyAWAIYSILVQUTHQ-IZZDOVSWSA-N
MW393.36 g/mol
LogP3.59
Rot. Bonds7

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7690230) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7690230
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO4/c1-27-17-9-4-15(5-10-17)12-24-18(25)13-28-19(26)11-6-14-2-7-16(8-3-14)20(21,22)23/h2-11H,12-13H2,1H3,(H,24,25)/b11-6+
InChIKeyAWAIYSILVQUTHQ-IZZDOVSWSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.59
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-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549866
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457612
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509557
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2477417
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996518

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7690230) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is AWAIYSILVQUTHQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-27-17-9-4-15(5-10-17)12-24-18(25)13-28-19(26)11-6-14-2-7-16(8-3-14)20(21,22)23/h2-11H,12-13H2,1H3,(H,24,25)/b11-6+.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 393.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7690230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).