3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C34H32N4O4 — CID 126304341

About 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126304341) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126304341
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CC[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5c(OC)cccc5o4)nc4ccccc4c3=O)c2C)cc1
• InChI: InChI=1S/C34H32N4O4/c1-6-22(3)41-26-16-14-25(15-17-26)37-21(2)18-24(23(37)4)20-35-38-33(36-29-11-8-7-10-27(29)34(38)39)32-19-28-30(40-5)12-9-13-31(28)42-32/h7-20,22H,6H2,1-5H3/t22-/m1/s1
• InChIKey: NSXNSNCPLVPUKH-JOCHJYFZSA-N
• XLogP: 7.29
• TPSA: 83.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	7.29
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-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126304341) is 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CC[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5c(OC)cccc5o4)nc4ccccc4c3=O)c2C)cc1.

What is the InChIKey of 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is NSXNSNCPLVPUKH-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-6-22(3)41-26-16-14-25(15-17-26)37-21(2)18-24(23(37)4)20-35-38-33(36-29-11-8-7-10-27(29)34(38)39)32-19-28-30(40-5)12-9-13-31(28)42-32/h7-20,22H,6H2,1-5H3/t22-/m1/s1.

What are the key properties of 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 560.65 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-[(2R)-butan-2-yl]oxyphenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126304341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).