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

C23H20BrClO7 — CID 154647348

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

3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 154647348) has the molecular formula C23H20BrClO7 and a molecular weight of 523.76 g/mol. Its IUPAC name is 3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
• PubChem CID: 154647348
• Molecular Formula: C23H20BrClO7
• Molecular Weight: 523.76 g/mol
• Exact Mass: 522.01
• IUPAC Name: 3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
• SMILES: COc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(Br)c1OCCOC1CC(C(=O)O)C1
• InChI: InChI=1S/C23H20BrClO7/c1-29-21-15(19-11-18(26)14-3-2-4-17(25)20(14)32-19)5-6-16(24)22(21)31-8-7-30-13-9-12(10-13)23(27)28/h2-6,11-13H,7-10H2,1H3,(H,27,28)
• InChIKey: KHSACONODMJENX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 154647348) is 3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid is COc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(Br)c1OCCOC1CC(C(=O)O)C1.

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

The InChIKey is KHSACONODMJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClO7/c1-29-21-15(19-11-18(26)14-3-2-4-17(25)20(14)32-19)5-6-16(24)22(21)31-8-7-30-13-9-12(10-13)23(27)28/h2-6,11-13H,7-10H2,1H3,(H,27,28).

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

3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 523.76 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 154647348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).