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

C29H21Cl2N5O7 — CID 126289034

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289034) has the molecular formula C29H21Cl2N5O7 and a molecular weight of 622.42 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289034
• Molecular Formula: C29H21Cl2N5O7
• Molecular Weight: 622.42 g/mol
• Exact Mass: 621.08
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=C(COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C29H21Cl2N5O7/c30-19-5-6-24-18(13-19)14-25(43-24)28-33-22-4-2-1-3-20(22)29(38)35(28)32-15-17-11-21(31)27(23(12-17)36(39)40)42-16-26(37)34-7-9-41-10-8-34/h1-6,11-15H,7-10,16H2
• InChIKey: PIGICNYZVNOQKJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 142.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.42
LogP ≤ 5	5.14
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-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126289034) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(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-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is O=C(COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1.

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

The InChIKey is PIGICNYZVNOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N5O7/c30-19-5-6-24-18(13-19)14-25(43-24)28-33-22-4-2-1-3-20(22)29(38)35(28)32-15-17-11-21(31)27(23(12-17)36(39)40)42-16-26(37)34-7-9-41-10-8-34/h1-6,11-15H,7-10,16H2.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 622.42 g/mol, XLogP of 5.14, 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-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).