ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate

C12H12FNO4 — CID 170796545

IUPACethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H12FNO4/c1-2-18-12(15)5-3-4-9-8-10(14(16)17)6-7-11(9)13/h3-4,6-8H,2,5H2,1H3
InChIKeyGWUXQGMTCLTYRF-UHFFFAOYSA-N
MW253.23 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate

ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate (PubChem CID 170796545) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
PubChem CID170796545
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Nameethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H12FNO4/c1-2-18-12(15)5-3-4-9-8-10(14(16)17)6-7-11(9)13/h3-4,6-8H,2,5H2,1H3
InChIKeyGWUXQGMTCLTYRF-UHFFFAOYSA-N
XLogP2.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-nitrocinnamate
CID 1268038
Ethyl 3-(4-nitrophenyl)prop-2-ynoate
CID 348719
Methyl (2E)-3-(3-nitrophenyl)-2-propenoate
CID 5354136
Ethyl 3-nitrocinnamate
CID 5354248
Ethyl 3-(4-nitrophenyl)-2-propenoate
CID 95370
Methyl 3-(4-nitrophenyl)propiolate
CID 251019
Ethyl 3-(3-nitrophenyl)prop-2-ynoate
CID 13281361
Ethyl 2-cyano-3-(3-nitrophenyl)acrylate
CID 745885
m-Nitrobenzyl acetate
CID 155620
1,3-Diethyl 2-[(3-nitrophenyl)methylidene]propanedioate
CID 240656
ethyl (Z)-2-fluoro-3-(4-nitrophenyl)prop-2-enoate
CID 5323929
Cinnamic acid, o-nitro-, ethyl ester
CID 5355496

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate (CID 170796545) is ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate is CCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
The InChIKey is GWUXQGMTCLTYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-2-18-12(15)5-3-4-9-8-10(14(16)17)6-7-11(9)13/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate has a molecular weight of 253.23 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate is sourced from PubChem (CID 170796545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).