[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C21H20FNO6 — CID 46805567

IUPAC[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(NC(C)=O)cc2F)cc1OC
InChIInChI=1S/C21H20FNO6/c1-13(24)23-15-6-7-16(17(22)11-15)18(25)12-29-21(26)9-5-14-4-8-19(27-2)20(10-14)28-3/h4-11H,12H2,1-3H3,(H,23,24)/b9-5+
InChIKeyVRIUBEZKPSDRFY-WEVVVXLNSA-N
MW401.39 g/mol
LogP3.24
Rot. Bonds8

About [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 46805567) has the molecular formula C21H20FNO6 and a molecular weight of 401.39 g/mol. Its IUPAC name is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID46805567
Molecular FormulaC21H20FNO6
Molecular Weight401.39 g/mol
Exact Mass401.13
IUPAC Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(NC(C)=O)cc2F)cc1OC
InChIInChI=1S/C21H20FNO6/c1-13(24)23-15-6-7-16(17(22)11-15)18(25)12-29-21(26)9-5-14-4-8-19(27-2)20(10-14)28-3/h4-11H,12H2,1-3H3,(H,23,24)/b9-5+
InChIKeyVRIUBEZKPSDRFY-WEVVVXLNSA-N
XLogP3.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.24
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-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726891
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823289
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823307
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965807
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 46805567) is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(NC(C)=O)cc2F)cc1OC.
What is the InChIKey of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VRIUBEZKPSDRFY-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H20FNO6/c1-13(24)23-15-6-7-16(17(22)11-15)18(25)12-29-21(26)9-5-14-4-8-19(27-2)20(10-14)28-3/h4-11H,12H2,1-3H3,(H,23,24)/b9-5+.
What are the key properties of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 401.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46805567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).