[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C17H12ClFN2O5 — CID 2567979

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H12ClFN2O5/c18-12-5-6-15(14(19)9-12)20-16(22)10-26-17(23)7-4-11-2-1-3-13(8-11)21(24)25/h1-9H,10H2,(H,20,22)/b7-4+
InChIKeyMSEWWUGQTOOKHM-QPJJXVBHSA-N
MW378.74 g/mol
LogP3.58
Rot. Bonds6

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2567979) has the molecular formula C17H12ClFN2O5 and a molecular weight of 378.74 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2567979
Molecular FormulaC17H12ClFN2O5
Molecular Weight378.74 g/mol
Exact Mass378.04
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H12ClFN2O5/c18-12-5-6-15(14(19)9-12)20-16(22)10-26-17(23)7-4-11-2-1-3-13(8-11)21(24)25/h1-9H,10H2,(H,20,22)/b7-4+
InChIKeyMSEWWUGQTOOKHM-QPJJXVBHSA-N
XLogP3.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760270
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567953
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605036
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881096
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603947

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2567979) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is MSEWWUGQTOOKHM-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12ClFN2O5/c18-12-5-6-15(14(19)9-12)20-16(22)10-26-17(23)7-4-11-2-1-3-13(8-11)21(24)25/h1-9H,10H2,(H,20,22)/b7-4+.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 378.74 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2567979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).