[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C19H17ClFNO5 — CID 7757553

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClFNO5/c1-25-16-9-12(8-15(20)19(16)26-2)6-7-18(24)27-11-17(23)22-14-5-3-4-13(21)10-14/h3-10H,11H2,1-2H3,(H,22,23)/b7-6+
InChIKeyLIOOPAYGLASWPD-VOTSOKGWSA-N
MW393.80 g/mol
LogP3.69
Rot. Bonds7

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

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7757553) has the molecular formula C19H17ClFNO5 and a molecular weight of 393.80 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7757553
Molecular FormulaC19H17ClFNO5
Molecular Weight393.80 g/mol
Exact Mass393.08
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClFNO5/c1-25-16-9-12(8-15(20)19(16)26-2)6-7-18(24)27-11-17(23)22-14-5-3-4-13(21)10-14/h3-10H,11H2,1-2H3,(H,22,23)/b7-6+
InChIKeyLIOOPAYGLASWPD-VOTSOKGWSA-N
XLogP3.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 53.69
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-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 7757553) is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/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-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LIOOPAYGLASWPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17ClFNO5/c1-25-16-9-12(8-15(20)19(16)26-2)6-7-18(24)27-11-17(23)22-14-5-3-4-13(21)10-14/h3-10H,11H2,1-2H3,(H,22,23)/b7-6+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 393.80 g/mol, XLogP of 3.69, 7 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-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7757553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).