methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C31H31Br2N3O6 — CID 126302368

About methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126302368) has the molecular formula C31H31Br2N3O6 and a molecular weight of 701.41 g/mol. Its IUPAC name is methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126302368
• Molecular Formula: C31H31Br2N3O6
• Molecular Weight: 701.41 g/mol
• Exact Mass: 699.06
• IUPAC Name: methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c1Br
• InChI: InChI=1S/C31H31Br2N3O6/c1-16(2)21-14-22(17(3)12-24(21)39-5)29-35-23-11-9-8-10-20(23)30(37)36(29)34-15-19-13-25(40-6)28(27(33)26(19)32)42-18(4)31(38)41-7/h8-16,18H,1-7H3/t18-/m0/s1
• InChIKey: QAHQMBHJUGRFNU-SFHVURJKSA-N
• XLogP: 6.86
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.41
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126302368) is methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c1Br.

What is the InChIKey of methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is QAHQMBHJUGRFNU-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31Br2N3O6/c1-16(2)21-14-22(17(3)12-24(21)39-5)29-35-23-11-9-8-10-20(23)30(37)36(29)34-15-19-13-25(40-6)28(27(33)26(19)32)42-18(4)31(38)41-7/h8-16,18H,1-7H3/t18-/m0/s1.

What are the key properties of methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 701.41 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126302368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).