(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid

C26H26Br3N3O5 — CID 126322840

About (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid

(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (PubChem CID 126322840) has the molecular formula C26H26Br3N3O5 and a molecular weight of 700.22 g/mol. Its IUPAC name is (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
• PubChem CID: 126322840
• Molecular Formula: C26H26Br3N3O5
• Molecular Weight: 700.22 g/mol
• Exact Mass: 696.94
• IUPAC Name: (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C26H26Br3N3O5/c1-3-36-20-11-16(21(28)22(29)23(20)37-14(2)26(34)35)13-30-32-24(15-7-5-4-6-8-15)31-19-10-9-17(27)12-18(19)25(32)33/h9-15H,3-8H2,1-2H3,(H,34,35)/t14-/m0/s1
• InChIKey: MWVQISSEYRBULF-AWEZNQCLSA-N
• XLogP: 6.86
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (CID 126322840) is (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The InChIKey is MWVQISSEYRBULF-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H26Br3N3O5/c1-3-36-20-11-16(21(28)22(29)23(20)37-14(2)26(34)35)13-30-32-24(15-7-5-4-6-8-15)31-19-10-9-17(27)12-18(19)25(32)33/h9-15H,3-8H2,1-2H3,(H,34,35)/t14-/m0/s1.

What are the key properties of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid has a molecular weight of 700.22 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126322840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).