[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C20H20FNO5 — CID 8604383

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2F)c(OC)c1
InChIInChI=1S/C20H20FNO5/c1-13-4-8-17(16(21)10-13)22-19(23)12-27-20(24)9-6-14-5-7-15(25-2)11-18(14)26-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-6+
InChIKeyLZRIHBRSLKTRFF-RMKNXTFCSA-N
MW373.38 g/mol
LogP3.35
Rot. Bonds7

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8604383) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID8604383
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2F)c(OC)c1
InChIInChI=1S/C20H20FNO5/c1-13-4-8-17(16(21)10-13)22-19(23)12-27-20(24)9-6-14-5-7-15(25-2)11-18(14)26-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-6+
InChIKeyLZRIHBRSLKTRFF-RMKNXTFCSA-N
XLogP3.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-(2-carbamoylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788044
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29142984
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286804
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4541806
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8604383) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2F)c(OC)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LZRIHBRSLKTRFF-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-13-4-8-17(16(21)10-13)22-19(23)12-27-20(24)9-6-14-5-7-15(25-2)11-18(14)26-3/h4-11H,12H2,1-3H3,(H,22,23)/b9-6+.
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 373.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).