(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid

C27H30BrN3O5 — CID 126289742

About (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid

(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid (PubChem CID 126289742) has the molecular formula C27H30BrN3O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
• PubChem CID: 126289742
• Molecular Formula: C27H30BrN3O5
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.14
• IUPAC Name: (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
• SMILES: C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C27H30BrN3O5/c1-7-9-18-12-17(13-22(35-8-2)23(18)36-16(3)25(33)34)15-29-31-24(32)20-14-19(28)10-11-21(20)30-26(31)27(4,5)6/h7,10-16H,1,8-9H2,2-6H3,(H,33,34)/t16-/m0/s1
• InChIKey: RAXHNSPUBOARKU-INIZCTEOSA-N
• XLogP: 5.32
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid (CID 126289742) is (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid is C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?

The InChIKey is RAXHNSPUBOARKU-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30BrN3O5/c1-7-9-18-12-17(13-22(35-8-2)23(18)36-16(3)25(33)34)15-29-31-24(32)20-14-19(28)10-11-21(20)30-26(31)27(4,5)6/h7,10-16H,1,8-9H2,2-6H3,(H,33,34)/t16-/m0/s1.

What are the key properties of (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid?

(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid has a molecular weight of 556.46 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid is sourced from PubChem (CID 126289742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).