ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate

C13H12FNO4 — CID 114193746

IUPACethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
SMILESCCOC(=O)C=CC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H12FNO4/c1-2-19-13(16)6-4-3-5-10-9-11(15(17)18)7-8-12(10)14/h3-9H,2H2,1H3
InChIKeyWOIPHBIJHUVNCX-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.87
Rot. Bonds5

About ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate

ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate (PubChem CID 114193746) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
PubChem CID114193746
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Nameethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
SMILESCCOC(=O)C=CC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H12FNO4/c1-2-19-13(16)6-4-3-5-10-9-11(15(17)18)7-8-12(10)14/h3-9H,2H2,1H3
InChIKeyWOIPHBIJHUVNCX-UHFFFAOYSA-N
XLogP2.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 54101415
2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169477708

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate (CID 114193746) is ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate is CCOC(=O)C=CC=Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate?
The InChIKey is WOIPHBIJHUVNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-2-19-13(16)6-4-3-5-10-9-11(15(17)18)7-8-12(10)14/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate?
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate has a molecular weight of 265.24 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 114193746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).