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

C12H12FNO5 — CID 170796810

IUPACethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H12FNO5/c1-2-19-11(15)5-3-4-8-6-9(13)7-10(12(8)16)14(17)18/h3-4,6-7,16H,2,5H2,1H3
InChIKeyQFTVSWFSXJWMTP-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.41
Rot. Bonds5

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

ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate (PubChem CID 170796810) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate
PubChem CID170796810
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Nameethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H12FNO5/c1-2-19-11(15)5-3-4-8-6-9(13)7-10(12(8)16)14(17)18/h3-4,6-7,16H,2,5H2,1H3
InChIKeyQFTVSWFSXJWMTP-UHFFFAOYSA-N
XLogP2.41
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
CID 170499805
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate
CID 86629740
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170796626
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate (CID 170796810) is ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(F)cc([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate?
The InChIKey is QFTVSWFSXJWMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-2-19-11(15)5-3-4-8-6-9(13)7-10(12(8)16)14(17)18/h3-4,6-7,16H,2,5H2,1H3.
What are the key properties of ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate?
ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate has a molecular weight of 269.23 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate is sourced from PubChem (CID 170796810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).