2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

C30H29ClN4O3 — CID 126300703

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126300703) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126300703
• Molecular Formula: C30H29ClN4O3
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CN(C)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OCC(C)(C)C)c1
• InChI: InChI=1S/C30H29ClN4O3/c1-30(2,3)18-37-26-16-22(34(4)5)12-10-19(26)17-32-35-28(33-24-9-7-6-8-23(24)29(35)36)27-15-20-14-21(31)11-13-25(20)38-27/h6-17H,18H2,1-5H3
• InChIKey: AWJUQAGVFNLSPH-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 72.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126300703) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CN(C)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(OCC(C)(C)C)c1.

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

The InChIKey is AWJUQAGVFNLSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-30(2,3)18-37-26-16-22(34(4)5)12-10-19(26)17-32-35-28(33-24-9-7-6-8-23(24)29(35)36)27-15-20-14-21(31)11-13-25(20)38-27/h6-17H,18H2,1-5H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 529.04 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126300703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).