[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate

C16H13FN2O6 — CID 4021669

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H13FN2O6/c1-10-2-4-12(25-10)5-7-16(21)24-9-15(20)18-11-3-6-13(17)14(8-11)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyBORDZLSYZNNMAB-UHFFFAOYSA-N
MW348.29 g/mol
LogP2.83
Rot. Bonds6

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 4021669) has the molecular formula C16H13FN2O6 and a molecular weight of 348.29 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID4021669
Molecular FormulaC16H13FN2O6
Molecular Weight348.29 g/mol
Exact Mass348.08
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H13FN2O6/c1-10-2-4-12(25-10)5-7-16(21)24-9-15(20)18-11-3-6-13(17)14(8-11)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyBORDZLSYZNNMAB-UHFFFAOYSA-N
XLogP2.83
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.83
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-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2512041
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 71953340
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 6212150
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3691981
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630065
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533840
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate (CID 4021669) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(C=CC(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)o1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is BORDZLSYZNNMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O6/c1-10-2-4-12(25-10)5-7-16(21)24-9-15(20)18-11-3-6-13(17)14(8-11)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 348.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 4021669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).