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

C19H16ClF2NO5 — CID 7757554

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cc(F)ccc2F)cc(Cl)c1OC
InChIInChI=1S/C19H16ClF2NO5/c1-26-16-8-11(7-13(20)19(16)27-2)3-6-18(25)28-10-17(24)23-15-9-12(21)4-5-14(15)22/h3-9H,10H2,1-2H3,(H,23,24)/b6-3+
InChIKeyAIHMDTAHPIAQRK-ZZXKWVIFSA-N
MW411.79 g/mol
LogP3.83
Rot. Bonds7

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

[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7757554) has the molecular formula C19H16ClF2NO5 and a molecular weight of 411.79 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7757554
Molecular FormulaC19H16ClF2NO5
Molecular Weight411.79 g/mol
Exact Mass411.07
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cc(F)ccc2F)cc(Cl)c1OC
InChIInChI=1S/C19H16ClF2NO5/c1-26-16-8-11(7-13(20)19(16)27-2)3-6-18(25)28-10-17(24)23-15-9-12(21)4-5-14(15)22/h3-9H,10H2,1-2H3,(H,23,24)/b6-3+
InChIKeyAIHMDTAHPIAQRK-ZZXKWVIFSA-N
XLogP3.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 53.83
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-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 7757554) is [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(F)ccc2F)cc(Cl)c1OC.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is AIHMDTAHPIAQRK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H16ClF2NO5/c1-26-16-8-11(7-13(20)19(16)27-2)3-6-18(25)28-10-17(24)23-15-9-12(21)4-5-14(15)22/h3-9H,10H2,1-2H3,(H,23,24)/b6-3+.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 411.79 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7757554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).