butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate

C17H17NO5 — CID 126069321

IUPACbutyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H17NO5/c1-2-3-12-22-17(19)14-6-4-13(5-7-14)16-9-8-15(23-16)10-11-18(20)21/h4-11H,2-3,12H2,1H3/b11-10+
InChIKeyDEBUCLGBYAXTED-ZHACJKMWSA-N
MW315.33 g/mol
LogP4.15
Rot. Bonds7

About butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate

butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate (PubChem CID 126069321) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
PubChem CID126069321
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namebutyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H17NO5/c1-2-3-12-22-17(19)14-6-4-13(5-7-14)16-9-8-15(23-16)10-11-18(20)21/h4-11H,2-3,12H2,1H3/b11-10+
InChIKeyDEBUCLGBYAXTED-ZHACJKMWSA-N
XLogP4.15
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 50872622
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 126069847
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 50873659
ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
CID 126333909

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate (CID 126069321) is butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1.
What is the InChIKey of butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
The InChIKey is DEBUCLGBYAXTED-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H17NO5/c1-2-3-12-22-17(19)14-6-4-13(5-7-14)16-9-8-15(23-16)10-11-18(20)21/h4-11H,2-3,12H2,1H3/b11-10+.
What are the key properties of butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate?
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate has a molecular weight of 315.33 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 126069321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).