cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid

C21H16BrClO5 — CID 156768029

About cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid (PubChem CID 156768029) has the molecular formula C21H16BrClO5 and a molecular weight of 463.71 g/mol. Its IUPAC name is cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
• PubChem CID: 156768029
• Molecular Formula: C21H16BrClO5
• Molecular Weight: 463.71 g/mol
• Exact Mass: 461.99
• IUPAC Name: cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CC[C@@H](Oc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
• InChI: InChI=1S/C21H16BrClO5/c22-12-5-7-15(18(9-12)27-13-6-4-11(8-13)21(25)26)19-10-17(24)14-2-1-3-16(23)20(14)28-19/h1-3,5,7,9-11,13H,4,6,8H2,(H,25,26)/t11-,13+/m0/s1
• InChIKey: XZGZMLQRBKOVSI-WCQYABFASA-N
• XLogP: 5.51
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid (CID 156768029) is cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](Oc2cc(Br)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1.

What is the InChIKey of cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid?

The InChIKey is XZGZMLQRBKOVSI-WCQYABFASA-N. The full InChI is InChI=1S/C21H16BrClO5/c22-12-5-7-15(18(9-12)27-13-6-4-11(8-13)21(25)26)19-10-17(24)14-2-1-3-16(23)20(14)28-19/h1-3,5,7,9-11,13H,4,6,8H2,(H,25,26)/t11-,13+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid?

cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid has a molecular weight of 463.71 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 156768029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).