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

C24H23Br2N3O4 — CID 126311976

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

(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126311976) has the molecular formula C24H23Br2N3O4 and a molecular weight of 577.27 g/mol. Its IUPAC name is (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126311976
• Molecular Formula: C24H23Br2N3O4
• Molecular Weight: 577.27 g/mol
• Exact Mass: 575.01
• IUPAC Name: (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
• SMILES: C[C@H](Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)C(=O)O
• InChI: InChI=1S/C24H23Br2N3O4/c1-14(24(31)32)33-21-18(25)11-15(12-19(21)26)13-27-29-22(16-7-3-2-4-8-16)28-20-10-6-5-9-17(20)23(29)30/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,31,32)/t14-/m0/s1
• InChIKey: OMKWRGAONGAAMI-AWEZNQCLSA-N
• XLogP: 5.70
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.27
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126311976) is (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@H](Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)C(=O)O.

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

The InChIKey is OMKWRGAONGAAMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23Br2N3O4/c1-14(24(31)32)33-21-18(25)11-15(12-19(21)26)13-27-29-22(16-7-3-2-4-8-16)28-20-10-6-5-9-17(20)23(29)30/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,31,32)/t14-/m0/s1.

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

(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 577.27 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126311976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).