[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C18H15FN2O5 — CID 8760270

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C18H15FN2O5/c1-12-5-7-16(15(19)9-12)20-17(22)11-26-18(23)8-6-13-3-2-4-14(10-13)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b8-6+
InChIKeyKXNAQTCYRWHOHP-SOFGYWHQSA-N
MW358.33 g/mol
LogP3.24
Rot. Bonds6

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 8760270) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID8760270
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C18H15FN2O5/c1-12-5-7-16(15(19)9-12)20-17(22)11-26-18(23)8-6-13-3-2-4-14(10-13)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b8-6+
InChIKeyKXNAQTCYRWHOHP-SOFGYWHQSA-N
XLogP3.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.24
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'}

Analyze [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
[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-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3919410
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 8760270) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is KXNAQTCYRWHOHP-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-12-5-7-16(15(19)9-12)20-17(22)11-26-18(23)8-6-13-3-2-4-14(10-13)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b8-6+.
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 358.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8760270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).