3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid

C22H17BrClFO6 — CID 156767999

About 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid

3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 156767999) has the molecular formula C22H17BrClFO6 and a molecular weight of 511.73 g/mol. Its IUPAC name is 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
• PubChem CID: 156767999
• Molecular Formula: C22H17BrClFO6
• Molecular Weight: 511.73 g/mol
• Exact Mass: 509.99
• IUPAC Name: 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
• SMILES: O=C(O)C1CC(OCCOc2ccc(Br)cc2-c2cc(=O)c3cc(F)cc(Cl)c3o2)C1
• InChI: InChI=1S/C22H17BrClFO6/c23-12-1-2-19(30-4-3-29-14-5-11(6-14)22(27)28)16(7-12)20-10-18(26)15-8-13(25)9-17(24)21(15)31-20/h1-2,7-11,14H,3-6H2,(H,27,28)
• InChIKey: LGYNAXMWCGRADL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 156767999) is 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid is O=C(O)C1CC(OCCOc2ccc(Br)cc2-c2cc(=O)c3cc(F)cc(Cl)c3o2)C1.

What is the InChIKey of 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?

The InChIKey is LGYNAXMWCGRADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFO6/c23-12-1-2-19(30-4-3-29-14-5-11(6-14)22(27)28)16(7-12)20-10-18(26)15-8-13(25)9-17(24)21(15)31-20/h1-2,7-11,14H,3-6H2,(H,27,28).

What are the key properties of 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid?

3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 511.73 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156767999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).