3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C33H29ClFN3O3 — CID 126290413

About 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126290413) has the molecular formula C33H29ClFN3O3 and a molecular weight of 570.06 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126290413
• Molecular Formula: C33H29ClFN3O3
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.19
• IUPAC Name: 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3ccccc3F)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C33H29ClFN3O3/c1-20(2)25-17-26(21(3)15-31(25)40-4)32-37-29-12-8-6-10-24(29)33(39)38(32)36-18-22-13-14-30(27(34)16-22)41-19-23-9-5-7-11-28(23)35/h5-18,20H,19H2,1-4H3
• InChIKey: UXIUEMUUVNFRBB-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	7.76
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-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126290413) is 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3ccccc3F)c(Cl)c2)cc1C(C)C.

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

The InChIKey is UXIUEMUUVNFRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN3O3/c1-20(2)25-17-26(21(3)15-31(25)40-4)32-37-29-12-8-6-10-24(29)33(39)38(32)36-18-22-13-14-30(27(34)16-22)41-19-23-9-5-7-11-28(23)35/h5-18,20H,19H2,1-4H3.

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

3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 570.06 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126290413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).