2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile

C27H14Cl2I2N2O4 — CID 126387863

About 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile

2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile (PubChem CID 126387863) has the molecular formula C27H14Cl2I2N2O4 and a molecular weight of 755.13 g/mol. Its IUPAC name is 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
• PubChem CID: 126387863
• Molecular Formula: C27H14Cl2I2N2O4
• Molecular Weight: 755.13 g/mol
• Exact Mass: 753.84
• IUPAC Name: 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
• SMILES: N#Cc1c(N=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)oc(-c2ccco2)c1-c1ccco1
• InChI: InChI=1S/C27H14Cl2I2N2O4/c28-17-6-5-16(19(29)11-17)14-36-25-20(30)9-15(10-21(25)31)13-33-27-18(12-32)24(22-3-1-7-34-22)26(37-27)23-4-2-8-35-23/h1-11,13H,14H2
• InChIKey: TXQIVSDJMWXVLU-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 84.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.13
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?

The IUPAC name of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile (CID 126387863) is 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile.

What is the SMILES notation for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?

The canonical SMILES for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile is N#Cc1c(N=Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)oc(-c2ccco2)c1-c1ccco1.

What is the InChIKey of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?

The InChIKey is TXQIVSDJMWXVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14Cl2I2N2O4/c28-17-6-5-16(19(29)11-17)14-36-25-20(30)9-15(10-21(25)31)13-33-27-18(12-32)24(22-3-1-7-34-22)26(37-27)23-4-2-8-35-23/h1-11,13H,14H2.

What are the key properties of 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?

2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile has a molecular weight of 755.13 g/mol, XLogP of 9.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile is sourced from PubChem (CID 126387863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).