5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid

C27H18BrNO4 — CID 10649046

About 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid

5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10649046) has the molecular formula C27H18BrNO4 and a molecular weight of 500.35 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

• Compound Name: 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
• PubChem CID: 10649046
• Molecular Formula: C27H18BrNO4
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.04
• IUPAC Name: 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
• SMILES: O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O
• InChI: InChI=1S/C27H18BrNO4/c28-20-15-22(26(31)23(16-20)27(32)33)25(30)13-9-18-5-3-4-17(14-18)8-11-21-12-10-19-6-1-2-7-24(19)29-21/h1-16,31H,(H,32,33)/b11-8+,13-9+
• InChIKey: FIJKMECDVUAIRF-BLTLMDCKSA-N
• XLogP: 6.47
• TPSA: 87.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?

The IUPAC name of 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (CID 10649046) is 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.

What is the SMILES notation for 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?

The canonical SMILES for 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O.

What is the InChIKey of 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?

The InChIKey is FIJKMECDVUAIRF-BLTLMDCKSA-N. The full InChI is InChI=1S/C27H18BrNO4/c28-20-15-22(26(31)23(16-20)27(32)33)25(30)13-9-18-5-3-4-17(14-18)8-11-21-12-10-19-6-1-2-7-24(19)29-21/h1-16,31H,(H,32,33)/b11-8+,13-9+.

What are the key properties of 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?

5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 500.35 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10649046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).