[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C19H16F3NO5 — CID 8837020

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2F)c1OC(F)F
InChIInChI=1S/C19H16F3NO5/c1-26-15-8-4-5-12(18(15)28-19(21)22)9-10-17(25)27-11-16(24)23-14-7-3-2-6-13(14)20/h2-10,19H,11H2,1H3,(H,23,24)/b10-9+
InChIKeyDZEQUQRRHYRULV-MDZDMXLPSA-N
MW395.33 g/mol
LogP3.63
Rot. Bonds8

About [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 8837020) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID8837020
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2F)c1OC(F)F
InChIInChI=1S/C19H16F3NO5/c1-26-15-8-4-5-12(18(15)28-19(21)22)9-10-17(25)27-11-16(24)23-14-7-3-2-6-13(14)20/h2-10,19H,11H2,1H3,(H,23,24)/b10-9+
InChIKeyDZEQUQRRHYRULV-MDZDMXLPSA-N
XLogP3.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.63
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-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837014
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641398
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837078
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491472
[2-(2-acetylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4621174
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541651
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668625
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586766

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 8837020) is [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2F)c1OC(F)F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is DZEQUQRRHYRULV-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16F3NO5/c1-26-15-8-4-5-12(18(15)28-19(21)22)9-10-17(25)27-11-16(24)23-14-7-3-2-6-13(14)20/h2-10,19H,11H2,1H3,(H,23,24)/b10-9+.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 395.33 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 8837020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).