ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate

C19H21NO7 — CID 139257400

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)CC1CC(C(=O)OCC)=C(/C=C/c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C19H21NO7/c1-3-25-18(21)12-14-11-15(19(22)26-4-2)17(27-14)10-9-13-7-5-6-8-16(13)20(23)24/h5-10,14H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyKJVPHDGOABKNDS-MDZDMXLPSA-N
MW375.38 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate (PubChem CID 139257400) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate
PubChem CID139257400
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)CC1CC(C(=O)OCC)=C(/C=C/c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C19H21NO7/c1-3-25-18(21)12-14-11-15(19(22)26-4-2)17(27-14)10-9-13-7-5-6-8-16(13)20(23)24/h5-10,14H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyKJVPHDGOABKNDS-MDZDMXLPSA-N
XLogP3.17
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(2-methoxy-2-oxoethyl)-5-[(E)-2-phenylethenyl]-2,3-dihydrofuran-4-carboxylate
CID 102293123
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CID 117059633
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
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CID 72742113
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CID 121222967
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
CID 70036180
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
ethanol;2-nitrobenzaldehyde
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CID 15667952
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CID 59686424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate (CID 139257400) is ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate is CCOC(=O)CC1CC(C(=O)OCC)=C(/C=C/c2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate?
The InChIKey is KJVPHDGOABKNDS-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21NO7/c1-3-25-18(21)12-14-11-15(19(22)26-4-2)17(27-14)10-9-13-7-5-6-8-16(13)20(23)24/h5-10,14H,3-4,11-12H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 139257400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).