2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

C27H24ClNO8 — CID 176572661

About 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 176572661) has the molecular formula C27H24ClNO8 and a molecular weight of 525.94 g/mol. Its IUPAC name is 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
• PubChem CID: 176572661
• Molecular Formula: C27H24ClNO8
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.12
• IUPAC Name: 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
• SMILES: O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3C(O)(O)CCC3(O)O)C4=O)c2)ccc1Cl
• InChI: InChI=1S/C27H24ClNO8/c28-22-7-4-17(12-21(22)24(31)32)16-3-1-2-15(10-16)14-37-19-5-6-20-18(11-19)13-29(23(20)30)25-26(33,34)8-9-27(25,35)36/h1-7,10-12,25,33-36H,8-9,13-14H2,(H,31,32)
• InChIKey: MYQIMSIKWVANDU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 147.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?

The IUPAC name of 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 176572661) is 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?

The canonical SMILES for 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3C(O)(O)CCC3(O)O)C4=O)c2)ccc1Cl.

What is the InChIKey of 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?

The InChIKey is MYQIMSIKWVANDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO8/c28-22-7-4-17(12-21(22)24(31)32)16-3-1-2-15(10-16)14-37-19-5-6-20-18(11-19)13-29(23(20)30)25-26(33,34)8-9-27(25,35)36/h1-7,10-12,25,33-36H,8-9,13-14H2,(H,31,32).

What are the key properties of 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?

2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 525.94 g/mol, XLogP of 2.76, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 176572661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).