3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran

C27H23NO3 — CID 102295532

IUPAC3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran
SMILESO=[N+]([O-])c1ccc(C2OC3CCCC=C3C2=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO3/c29-28(30)22-17-15-21(16-18-22)27-26(23-13-7-8-14-24(23)31-27)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-13,15-18,24,27H,7-8,14H2
InChIKeyZVVJQUSSERDQCJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.65
Rot. Bonds4

About 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran

3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran (PubChem CID 102295532) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran
PubChem CID102295532
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran
SMILESO=[N+]([O-])c1ccc(C2OC3CCCC=C3C2=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO3/c29-28(30)22-17-15-21(16-18-22)27-26(23-13-7-8-14-24(23)31-27)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-13,15-18,24,27H,7-8,14H2
InChIKeyZVVJQUSSERDQCJ-UHFFFAOYSA-N
XLogP6.65
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran?
The IUPAC name of 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran (CID 102295532) is 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran.
What is the SMILES notation for 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran?
The canonical SMILES for 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran is O=[N+]([O-])c1ccc(C2OC3CCCC=C3C2=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran?
The InChIKey is ZVVJQUSSERDQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c29-28(30)22-17-15-21(16-18-22)27-26(23-13-7-8-14-24(23)31-27)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-13,15-18,24,27H,7-8,14H2.
What are the key properties of 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran?
3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran has a molecular weight of 409.49 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran is sourced from PubChem (CID 102295532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).