2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

C29H22ClN5O7 — CID 126287899

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126287899) has the molecular formula C29H22ClN5O7 and a molecular weight of 587.98 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126287899
• Molecular Formula: C29H22ClN5O7
• Molecular Weight: 587.98 g/mol
• Exact Mass: 587.12
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)N1CCOCC1
• InChI: InChI=1S/C29H22ClN5O7/c30-20-5-7-25-18(13-20)15-26(42-25)28-32-23-4-2-1-3-22(23)29(37)34(28)31-16-19-14-21(35(38)39)6-8-24(19)41-17-27(36)33-9-11-40-12-10-33/h1-8,13-16H,9-12,17H2
• InChIKey: OANQKIIHPCZFDK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 142.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126287899) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O)N1CCOCC1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is OANQKIIHPCZFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O7/c30-20-5-7-25-18(13-20)15-26(42-25)28-32-23-4-2-1-3-22(23)29(37)34(28)31-16-19-14-21(35(38)39)6-8-24(19)41-17-27(36)33-9-11-40-12-10-33/h1-8,13-16H,9-12,17H2.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 587.98 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126287899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).