2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C27H21Cl2N3O4 — CID 126297810

About 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126297810) has the molecular formula C27H21Cl2N3O4 and a molecular weight of 522.39 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126297810
• Molecular Formula: C27H21Cl2N3O4
• Molecular Weight: 522.39 g/mol
• Exact Mass: 521.09
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C27H21Cl2N3O4/c1-15(2)35-25-20(29)10-16(11-23(25)34-3)14-30-32-26(31-21-7-5-4-6-19(21)27(32)33)24-13-17-12-18(28)8-9-22(17)36-24/h4-15H,1-3H3
• InChIKey: BFNNUIWCFBNPQK-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	6.79
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-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126297810) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OC(C)C.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is BFNNUIWCFBNPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O4/c1-15(2)35-25-20(29)10-16(11-23(25)34-3)14-30-32-26(31-21-7-5-4-6-19(21)27(32)33)24-13-17-12-18(28)8-9-22(17)36-24/h4-15H,1-3H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 522.39 g/mol, XLogP of 6.79, 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-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).