6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H21Br3IN3O3 — CID 126311546

About 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126311546) has the molecular formula C26H21Br3IN3O3 and a molecular weight of 790.09 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126311546
• Molecular Formula: C26H21Br3IN3O3
• Molecular Weight: 790.09 g/mol
• Exact Mass: 786.82
• IUPAC Name: 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C26H21Br3IN3O3/c1-14(2)25-32-22-7-6-17(27)10-19(22)26(34)33(25)31-12-15-8-21(30)24(23(9-15)35-3)36-13-16-4-5-18(28)11-20(16)29/h4-12,14H,13H2,1-3H3
• InChIKey: MNWWPUPOHDUAMC-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.09
LogP ≤ 5	7.88
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 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126311546) is 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is MNWWPUPOHDUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br3IN3O3/c1-14(2)25-32-22-7-6-17(27)10-19(22)26(34)33(25)31-12-15-8-21(30)24(23(9-15)35-3)36-13-16-4-5-18(28)11-20(16)29/h4-12,14H,13H2,1-3H3.

What are the key properties of 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 790.09 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126311546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).