methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate

C11H9F2NO4 — CID 170501542

IUPACmethyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H9F2NO4/c1-18-11(15)4-2-3-7-5-10(14(16)17)9(13)6-8(7)12/h2-3,5-6H,4H2,1H3
InChIKeyWEXOPXZBNDWGQO-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate

methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate (PubChem CID 170501542) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
PubChem CID170501542
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Namemethyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H9F2NO4/c1-18-11(15)4-2-3-7-5-10(14(16)17)9(13)6-8(7)12/h2-3,5-6H,4H2,1H3
InChIKeyWEXOPXZBNDWGQO-UHFFFAOYSA-N
XLogP2.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.45
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

methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
CID 170501540
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
CID 170798570
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate?
The IUPAC name of methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate (CID 170501542) is methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate is COC(=O)CC=Cc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate?
The InChIKey is WEXOPXZBNDWGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-18-11(15)4-2-3-7-5-10(14(16)17)9(13)6-8(7)12/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate?
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate has a molecular weight of 257.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate is sourced from PubChem (CID 170501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).