3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C37H31Cl2N3O3 — CID 126303049

About 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126303049) has the molecular formula C37H31Cl2N3O3 and a molecular weight of 636.58 g/mol. Its IUPAC name is 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126303049
• Molecular Formula: C37H31Cl2N3O3
• Molecular Weight: 636.58 g/mol
• Exact Mass: 635.17
• IUPAC Name: 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1C(C)C
• InChI: InChI=1S/C37H31Cl2N3O3/c1-22(2)29-19-30(23(3)17-35(29)44-4)36-41-33-12-8-7-11-28(33)37(43)42(36)40-20-31-27-10-6-5-9-24(27)14-16-34(31)45-21-25-13-15-26(38)18-32(25)39/h5-20,22H,21H2,1-4H3
• InChIKey: RYZAUPGVOGLUJI-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126303049) is 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)cc1C(C)C.

What is the InChIKey of 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is RYZAUPGVOGLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2N3O3/c1-22(2)29-19-30(23(3)17-35(29)44-4)36-41-33-12-8-7-11-28(33)37(43)42(36)40-20-31-27-10-6-5-9-24(27)14-16-34(31)45-21-25-13-15-26(38)18-32(25)39/h5-20,22H,21H2,1-4H3.

What are the key properties of 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 636.58 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126303049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).