[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C17H12ClF2NO3 — CID 8022343

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF2NO3/c18-13-4-2-1-3-11(13)5-8-17(23)24-10-16(22)21-15-7-6-12(19)9-14(15)20/h1-9H,10H2,(H,21,22)/b8-5+
InChIKeyOHGAWBZXDHZWLY-VMPITWQZSA-N
MW351.74 g/mol
LogP3.81
Rot. Bonds5

About [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 8022343) has the molecular formula C17H12ClF2NO3 and a molecular weight of 351.74 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID8022343
Molecular FormulaC17H12ClF2NO3
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF2NO3/c18-13-4-2-1-3-11(13)5-8-17(23)24-10-16(22)21-15-7-6-12(19)9-14(15)20/h1-9H,10H2,(H,21,22)/b8-5+
InChIKeyOHGAWBZXDHZWLY-VMPITWQZSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970750
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735188
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2512041
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511947
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 8022343) is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1Cl)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is OHGAWBZXDHZWLY-VMPITWQZSA-N. The full InChI is InChI=1S/C17H12ClF2NO3/c18-13-4-2-1-3-11(13)5-8-17(23)24-10-16(22)21-15-7-6-12(19)9-14(15)20/h1-9H,10H2,(H,21,22)/b8-5+.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 351.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 8022343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).