3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one

C25H19NO7 — CID 68546064

IUPAC3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one
SMILESCC1([N+](=O)[O-])C(c2ccco2)C(=Cc2ccco2)C(=O)C(=Cc2ccco2)C1c1ccco1
InChIInChI=1S/C25H19NO7/c1-25(26(28)29)22(20-8-4-12-32-20)18(14-16-6-2-10-30-16)24(27)19(15-17-7-3-11-31-17)23(25)21-9-5-13-33-21/h2-15,22-23H,1H3
InChIKeyBUKUONUQBUXVPA-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.71
Rot. Bonds5

About 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one

3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one (PubChem CID 68546064) has the molecular formula C25H19NO7 and a molecular weight of 445.43 g/mol. Its IUPAC name is 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one.

Molecular Properties

Compound Name3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one
PubChem CID68546064
Molecular FormulaC25H19NO7
Molecular Weight445.43 g/mol
Exact Mass445.12
IUPAC Name3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one
SMILESCC1([N+](=O)[O-])C(c2ccco2)C(=Cc2ccco2)C(=O)C(=Cc2ccco2)C1c1ccco1
InChIInChI=1S/C25H19NO7/c1-25(26(28)29)22(20-8-4-12-32-20)18(14-16-6-2-10-30-16)24(27)19(15-17-7-3-11-31-17)23(25)21-9-5-13-33-21/h2-15,22-23H,1H3
InChIKeyBUKUONUQBUXVPA-UHFFFAOYSA-N
XLogP5.71
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one?
The IUPAC name of 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one (CID 68546064) is 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one.
What is the SMILES notation for 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one?
The canonical SMILES for 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one is CC1([N+](=O)[O-])C(c2ccco2)C(=Cc2ccco2)C(=O)C(=Cc2ccco2)C1c1ccco1.
What is the InChIKey of 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one?
The InChIKey is BUKUONUQBUXVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7/c1-25(26(28)29)22(20-8-4-12-32-20)18(14-16-6-2-10-30-16)24(27)19(15-17-7-3-11-31-17)23(25)21-9-5-13-33-21/h2-15,22-23H,1H3.
What are the key properties of 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one?
3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one has a molecular weight of 445.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one is sourced from PubChem (CID 68546064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).