cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate

C23H25NO5 — CID 153397391

IUPACcyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate
SMILESC1CC1.CCOC(=O)/C=C(\C)c1cc2c(c([N+](=O)[O-])c1)OCC2c1ccccc1
InChIInChI=1S/C20H19NO5.C3H6/c1-3-25-19(22)9-13(2)15-10-16-17(14-7-5-4-6-8-14)12-26-20(16)18(11-15)21(23)24;1-2-3-1/h4-11,17H,3,12H2,1-2H3;1-3H2/b13-9+;
InChIKeyDSQLDOLXBMIVNZ-KJEVSKRMSA-N
MW395.46 g/mol
LogP5.26
Rot. Bonds5

About cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate

cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate (PubChem CID 153397391) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate.

Molecular Properties

Compound Namecyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate
PubChem CID153397391
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namecyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate
SMILESC1CC1.CCOC(=O)/C=C(\C)c1cc2c(c([N+](=O)[O-])c1)OCC2c1ccccc1
InChIInChI=1S/C20H19NO5.C3H6/c1-3-25-19(22)9-13(2)15-10-16-17(14-7-5-4-6-8-14)12-26-20(16)18(11-15)21(23)24;1-2-3-1/h4-11,17H,3,12H2,1-2H3;1-3H2/b13-9+;
InChIKeyDSQLDOLXBMIVNZ-KJEVSKRMSA-N
XLogP5.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate?
The IUPAC name of cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate (CID 153397391) is cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate.
What is the SMILES notation for cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate?
The canonical SMILES for cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate is C1CC1.CCOC(=O)/C=C(\C)c1cc2c(c([N+](=O)[O-])c1)OCC2c1ccccc1.
What is the InChIKey of cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate?
The InChIKey is DSQLDOLXBMIVNZ-KJEVSKRMSA-N. The full InChI is InChI=1S/C20H19NO5.C3H6/c1-3-25-19(22)9-13(2)15-10-16-17(14-7-5-4-6-8-14)12-26-20(16)18(11-15)21(23)24;1-2-3-1/h4-11,17H,3,12H2,1-2H3;1-3H2/b13-9+;.
What are the key properties of cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate?
cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate is sourced from PubChem (CID 153397391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).