2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C30H17ClI2N4O5 — CID 126295155

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126295155) has the molecular formula C30H17ClI2N4O5 and a molecular weight of 802.75 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126295155
• Molecular Formula: C30H17ClI2N4O5
• Molecular Weight: 802.75 g/mol
• Exact Mass: 801.90
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1
• InChI: InChI=1S/C30H17ClI2N4O5/c31-20-8-9-26-19(13-20)14-27(42-26)29-35-25-7-2-1-6-22(25)30(38)36(29)34-15-18-11-23(32)28(24(33)12-18)41-16-17-4-3-5-21(10-17)37(39)40/h1-15H,16H2
• InChIKey: DJNXNRRQVAIZNL-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.75
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126295155) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is DJNXNRRQVAIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17ClI2N4O5/c31-20-8-9-26-19(13-20)14-27(42-26)29-35-25-7-2-1-6-22(25)30(38)36(29)34-15-18-11-23(32)28(24(33)12-18)41-16-17-4-3-5-21(10-17)37(39)40/h1-15H,16H2.

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 802.75 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).