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

C33H30N4O4 — CID 126286730

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

3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126286730) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126286730
• Molecular Formula: C33H30N4O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.23
• IUPAC Name: 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4ccc(OC(C)C)cc4)c3C)cc12
• InChI: InChI=1S/C33H30N4O4/c1-20(2)40-25-15-13-24(14-16-25)36-21(3)17-23(22(36)4)19-34-37-32(35-28-10-7-6-9-26(28)33(37)38)31-18-27-29(39-5)11-8-12-30(27)41-31/h6-20H,1-5H3
• InChIKey: JLHMJQGEZMUWMH-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 83.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126286730) is 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4ccc(OC(C)C)cc4)c3C)cc12.

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

The InChIKey is JLHMJQGEZMUWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-20(2)40-25-15-13-24(14-16-25)36-21(3)17-23(22(36)4)19-34-37-32(35-28-10-7-6-9-26(28)33(37)38)31-18-27-29(39-5)11-8-12-30(27)41-31/h6-20H,1-5H3.

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

3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 546.63 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126286730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).