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

C33H28FI2N3O3 — CID 126297513

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

3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126297513) has the molecular formula C33H28FI2N3O3 and a molecular weight of 787.41 g/mol. Its IUPAC name is 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126297513
• Molecular Formula: C33H28FI2N3O3
• Molecular Weight: 787.41 g/mol
• Exact Mass: 787.02
• IUPAC Name: 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCc3ccc(F)cc3)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C33H28FI2N3O3/c1-19(2)25-16-26(20(3)13-30(25)41-4)32-38-29-8-6-5-7-24(29)33(40)39(32)37-17-22-14-27(35)31(28(36)15-22)42-18-21-9-11-23(34)12-10-21/h5-17,19H,18H2,1-4H3
• InChIKey: BALXBMRZTJNIIJ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.41
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126297513) is 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCc3ccc(F)cc3)c(I)c2)cc1C(C)C.

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

The InChIKey is BALXBMRZTJNIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FI2N3O3/c1-19(2)25-16-26(20(3)13-30(25)41-4)32-38-29-8-6-5-7-24(29)33(40)39(32)37-17-22-14-27(35)31(28(36)15-22)42-18-21-9-11-23(34)12-10-21/h5-17,19H,18H2,1-4H3.

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

3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 787.41 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126297513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).