2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C30H21N5O7 — CID 126285564

About 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126285564) has the molecular formula C30H21N5O7 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126285564
• Molecular Formula: C30H21N5O7
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C30H21N5O7/c1-39-23-10-6-11-24-21(23)15-26(41-24)29-33-22-9-4-3-8-20(22)30(36)34(29)32-16-18-7-5-12-25(40-2)28(18)42-27-14-13-19(17-31-27)35(37)38/h3-17H,1-2H3
• InChIKey: HIVSKETUJUAJMZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 144.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126285564) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is HIVSKETUJUAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O7/c1-39-23-10-6-11-24-21(23)15-26(41-24)29-33-22-9-4-3-8-20(22)30(36)34(29)32-16-18-7-5-12-25(40-2)28(18)42-27-14-13-19(17-31-27)35(37)38/h3-17H,1-2H3.

What are the key properties of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 563.53 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126285564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).