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

C20H21NO4 — CID 42967097

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H21NO4/c1-14-4-7-16(8-5-14)9-11-20(23)25-13-19(22)21-17-12-15(2)6-10-18(17)24-3/h4-12H,13H2,1-3H3,(H,21,22)/b11-9+
InChIKeyLALIWXCMAHDPEW-PKNBQFBNSA-N
MW339.39 g/mol
LogP3.51
Rot. Bonds6

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

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 42967097) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID42967097
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H21NO4/c1-14-4-7-16(8-5-14)9-11-20(23)25-13-19(22)21-17-12-15(2)6-10-18(17)24-3/h4-12H,13H2,1-3H3,(H,21,22)/b11-9+
InChIKeyLALIWXCMAHDPEW-PKNBQFBNSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.51
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-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690200
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219004
[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-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791028
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
CID 1189613
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726768
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 42967097) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is COc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is LALIWXCMAHDPEW-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-4-7-16(8-5-14)9-11-20(23)25-13-19(22)21-17-12-15(2)6-10-18(17)24-3/h4-12H,13H2,1-3H3,(H,21,22)/b11-9+.
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 339.39 g/mol, XLogP of 3.51, 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-methylphenyl)prop-2-enoate is sourced from PubChem (CID 42967097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).