(2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid

C31H31Br2N3O6 — CID 126294840

About (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126294840) has the molecular formula C31H31Br2N3O6 and a molecular weight of 701.41 g/mol. Its IUPAC name is (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126294840
• Molecular Formula: C31H31Br2N3O6
• Molecular Weight: 701.41 g/mol
• Exact Mass: 699.06
• IUPAC Name: (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(O[C@@H](C)C(=O)O)c(Br)c2Br)cc1C(C)C
• InChI: InChI=1S/C31H31Br2N3O6/c1-7-41-24-12-17(4)22(14-21(24)16(2)3)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(5)31(38)39/h8-16,18H,7H2,1-6H3,(H,38,39)/t18-/m0/s1
• InChIKey: BLDJUHFLFKNWNB-SFHVURJKSA-N
• XLogP: 7.16
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.41
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid (CID 126294840) is (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(O[C@@H](C)C(=O)O)c(Br)c2Br)cc1C(C)C.

What is the InChIKey of (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?

The InChIKey is BLDJUHFLFKNWNB-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31Br2N3O6/c1-7-41-24-12-17(4)22(14-21(24)16(2)3)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(5)31(38)39/h8-16,18H,7H2,1-6H3,(H,38,39)/t18-/m0/s1.

What are the key properties of (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?

(2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 701.41 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126294840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).