butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate

C14H16FNO4 — CID 123789877

IUPACbutyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate
SMILESCCCCOC(=O)C=C(C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16FNO4/c1-3-4-7-20-14(17)8-10(2)11-5-6-12(15)13(9-11)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyMVINVHAOQNRJJX-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.48
Rot. Bonds6

About butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate

butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate (PubChem CID 123789877) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate.

Molecular Properties

Compound Namebutyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate
PubChem CID123789877
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namebutyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate
SMILESCCCCOC(=O)C=C(C)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16FNO4/c1-3-4-7-20-14(17)8-10(2)11-5-6-12(15)13(9-11)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyMVINVHAOQNRJJX-UHFFFAOYSA-N
XLogP3.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
CID 56950889
butyl 3-formyl-4-nitrobenzoate
CID 91501661
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
butyl (E)-3-(4-amino-2-methylphenyl)but-2-enoate
CID 86644275
pentyl 4-amino-3-nitrobenzoate
CID 14047496

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate?
The IUPAC name of butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate (CID 123789877) is butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate.
What is the SMILES notation for butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate?
The canonical SMILES for butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate is CCCCOC(=O)C=C(C)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate?
The InChIKey is MVINVHAOQNRJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-3-4-7-20-14(17)8-10(2)11-5-6-12(15)13(9-11)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate?
butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate has a molecular weight of 281.28 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate is sourced from PubChem (CID 123789877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).