[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C20H19ClFNO5 — CID 7654697

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClFNO5/c1-3-27-17-10-13(9-16(21)20(17)26-2)7-8-19(25)28-12-18(24)23-15-6-4-5-14(22)11-15/h4-11H,3,12H2,1-2H3,(H,23,24)/b8-7+
InChIKeyBTVFRTVOVNIRPH-BQYQJAHWSA-N
MW407.83 g/mol
LogP4.08
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 7654697) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID7654697
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClFNO5/c1-3-27-17-10-13(9-16(21)20(17)26-2)7-8-19(25)28-12-18(24)23-15-6-4-5-14(22)11-15/h4-11H,3,12H2,1-2H3,(H,23,24)/b8-7+
InChIKeyBTVFRTVOVNIRPH-BQYQJAHWSA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 7654697) is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)cc(Cl)c1OC.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is BTVFRTVOVNIRPH-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-3-27-17-10-13(9-16(21)20(17)26-2)7-8-19(25)28-12-18(24)23-15-6-4-5-14(22)11-15/h4-11H,3,12H2,1-2H3,(H,23,24)/b8-7+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 407.83 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7654697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).