3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C34H32ClN3O4 — CID 126284127

About 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126284127) has the molecular formula C34H32ClN3O4 and a molecular weight of 582.10 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126284127
• Molecular Formula: C34H32ClN3O4
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.21
• IUPAC Name: 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCc2ccc(Cl)cc2)cc1C(C)C
• InChI: InChI=1S/C34H32ClN3O4/c1-21(2)27-18-28(22(3)17-31(27)41-5)33-37-29-11-7-6-10-26(29)34(39)38(33)36-19-24-9-8-12-30(40-4)32(24)42-20-23-13-15-25(35)16-14-23/h6-19,21H,20H2,1-5H3
• InChIKey: CCVXOXVJJYVUFP-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	7.63
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 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126284127) is 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCc2ccc(Cl)cc2)cc1C(C)C.

What is the InChIKey of 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is CCVXOXVJJYVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O4/c1-21(2)27-18-28(22(3)17-31(27)41-5)33-37-29-11-7-6-10-26(29)34(39)38(33)36-19-24-9-8-12-30(40-4)32(24)42-20-23-13-15-25(35)16-14-23/h6-19,21H,20H2,1-5H3.

What are the key properties of 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 582.10 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126284127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).