3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C29H29Cl2N3O3 — CID 126296695

About 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126296695) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126296695
• Molecular Formula: C29H29Cl2N3O3
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OC(C)C)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C29H29Cl2N3O3/c1-16(2)21-14-22(18(5)11-26(21)36-6)28-33-25-10-8-7-9-20(25)29(35)34(28)32-15-19-12-23(30)27(24(31)13-19)37-17(3)4/h7-17H,1-6H3
• InChIKey: MFCMXGCQSYOZAZ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	7.48
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-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126296695) is 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OC(C)C)c(Cl)c2)cc1C(C)C.

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

The InChIKey is MFCMXGCQSYOZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-16(2)21-14-22(18(5)11-26(21)36-6)28-33-25-10-8-7-9-20(25)29(35)34(28)32-15-19-12-23(30)27(24(31)13-19)37-17(3)4/h7-17H,1-6H3.

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

3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 538.48 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126296695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).