4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile

C27H19N3O7 — CID 1102195

About 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile

4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile (PubChem CID 1102195) has the molecular formula C27H19N3O7 and a molecular weight of 497.46 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile.

Molecular Properties

• Compound Name: 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile
• PubChem CID: 1102195
• Molecular Formula: C27H19N3O7
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.12
• IUPAC Name: 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile
• SMILES: COc1ccc(-c2oc(N=Cc3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H19N3O7/c1-33-19-7-3-16(4-8-19)25-21(13-28)27(37-26(25)17-5-9-20(34-2)10-6-17)29-14-18-11-23-24(36-15-35-23)12-22(18)30(31)32/h3-12,14H,15H2,1-2H3
• InChIKey: LAOXQTUPKKGRSS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 129.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile?

The IUPAC name of 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile (CID 1102195) is 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile.

What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile?

The canonical SMILES for 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile?

The InChIKey is LAOXQTUPKKGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7/c1-33-19-7-3-16(4-8-19)25-21(13-28)27(37-26(25)17-5-9-20(34-2)10-6-17)29-14-18-11-23-24(36-15-35-23)12-22(18)30(31)32/h3-12,14H,15H2,1-2H3.

What are the key properties of 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile?

4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile has a molecular weight of 497.46 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile is sourced from PubChem (CID 1102195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).