[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C18H15FN2O6 — CID 2510111

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C18H15FN2O6/c1-26-14-6-2-12(3-7-14)4-9-18(23)27-11-17(22)20-16-10-13(21(24)25)5-8-15(16)19/h2-10H,11H2,1H3,(H,20,22)/b9-4+
InChIKeyXSEXHDGOQHPUES-RUDMXATFSA-N
MW374.32 g/mol
LogP2.94
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2510111) has the molecular formula C18H15FN2O6 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2510111
Molecular FormulaC18H15FN2O6
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C18H15FN2O6/c1-26-14-6-2-12(3-7-14)4-9-18(23)27-11-17(22)20-16-10-13(21(24)25)5-8-15(16)19/h2-10H,11H2,1H3,(H,20,22)/b9-4+
InChIKeyXSEXHDGOQHPUES-RUDMXATFSA-N
XLogP2.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664931
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 5226366
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953262
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793021

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2510111) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XSEXHDGOQHPUES-RUDMXATFSA-N. The full InChI is InChI=1S/C18H15FN2O6/c1-26-14-6-2-12(3-7-14)4-9-18(23)27-11-17(22)20-16-10-13(21(24)25)5-8-15(16)19/h2-10H,11H2,1H3,(H,20,22)/b9-4+.
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 374.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2510111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).