2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

C31H23BrN2O4 — CID 126150184

About 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (PubChem CID 126150184) has the molecular formula C31H23BrN2O4 and a molecular weight of 567.44 g/mol. Its IUPAC name is 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
• PubChem CID: 126150184
• Molecular Formula: C31H23BrN2O4
• Molecular Weight: 567.44 g/mol
• Exact Mass: 566.08
• IUPAC Name: 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
• SMILES: COc1ccc(-c2oc(N=Cc3ccc(-c4ccc(C)c(Br)c4)o3)c(C#N)c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H23BrN2O4/c1-19-4-5-22(16-27(19)32)28-15-14-25(37-28)18-34-31-26(17-33)29(20-6-10-23(35-2)11-7-20)30(38-31)21-8-12-24(36-3)13-9-21/h4-16,18H,1-3H3
• InChIKey: WPULOEOXQRGBHF-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 80.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?

The IUPAC name of 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (CID 126150184) is 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.

What is the SMILES notation for 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?

The canonical SMILES for 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3ccc(-c4ccc(C)c(Br)c4)o3)c(C#N)c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?

The InChIKey is WPULOEOXQRGBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN2O4/c1-19-4-5-22(16-27(19)32)28-15-14-25(37-28)18-34-31-26(17-33)29(20-6-10-23(35-2)11-7-20)30(38-31)21-8-12-24(36-3)13-9-21/h4-16,18H,1-3H3.

What are the key properties of 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?

2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile has a molecular weight of 567.44 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126150184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).