3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan

C28H25NO3 — CID 102295533

IUPAC3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan
SMILESO=[N+]([O-])c1ccc(C2OC3CCCCC=C3C2=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25NO3/c30-29(31)23-18-16-22(17-19-23)28-27(24-14-8-3-9-15-25(24)32-28)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-14,16-19,25,28H,3,8-9,15H2
InChIKeySBJLOHNOXZLZJM-UHFFFAOYSA-N
MW423.51 g/mol
LogP7.04
Rot. Bonds4

About 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan

3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan (PubChem CID 102295533) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan.

Molecular Properties

Compound Name3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan
PubChem CID102295533
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan
SMILESO=[N+]([O-])c1ccc(C2OC3CCCCC=C3C2=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25NO3/c30-29(31)23-18-16-22(17-19-23)28-27(24-14-8-3-9-15-25(24)32-28)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-14,16-19,25,28H,3,8-9,15H2
InChIKeySBJLOHNOXZLZJM-UHFFFAOYSA-N
XLogP7.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 57.04
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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Related Compounds

3-benzhydrylidene-2-(4-nitrophenyl)-5,6,7,7a-tetrahydro-1-benzofuran
CID 102295532
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
(5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1117275
2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
CID 23246455
ethane;nitrobenzene;oxan-2-ylmethanamine
CID 164858144
cyclohexane;ethene;nitrobenzene
CID 174971101
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan?
The IUPAC name of 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan (CID 102295533) is 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan.
What is the SMILES notation for 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan?
The canonical SMILES for 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan is O=[N+]([O-])c1ccc(C2OC3CCCCC=C3C2=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan?
The InChIKey is SBJLOHNOXZLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c30-29(31)23-18-16-22(17-19-23)28-27(24-14-8-3-9-15-25(24)32-28)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-14,16-19,25,28H,3,8-9,15H2.
What are the key properties of 3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan?
3-benzhydrylidene-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan has a molecular weight of 423.51 g/mol, XLogP of 7.04, 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)-6,7,8,8a-tetrahydro-5H-cyclohepta[b]furan is sourced from PubChem (CID 102295533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).