2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid

C29H25Cl3O4 — CID 11649618

About 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 11649618) has the molecular formula C29H25Cl3O4 and a molecular weight of 543.87 g/mol. Its IUPAC name is 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid
• PubChem CID: 11649618
• Molecular Formula: C29H25Cl3O4
• Molecular Weight: 543.87 g/mol
• Exact Mass: 542.08
• IUPAC Name: 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid
• SMILES: CC1(C2CCCC2)Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C29H25Cl3O4/c1-29(20-7-2-3-8-20)14-19-13-23(25(31)26(32)24(19)27(29)33)36-15-16-5-4-6-17(11-16)18-9-10-22(30)21(12-18)28(34)35/h4-6,9-13,20H,2-3,7-8,14-15H2,1H3,(H,34,35)
• InChIKey: PILOPDQBLXBCTP-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.87
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid?

The IUPAC name of 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid (CID 11649618) is 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid?

The canonical SMILES for 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid is CC1(C2CCCC2)Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid?

The InChIKey is PILOPDQBLXBCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3O4/c1-29(20-7-2-3-8-20)14-19-13-23(25(31)26(32)24(19)27(29)33)36-15-16-5-4-6-17(11-16)18-9-10-22(30)21(12-18)28(34)35/h4-6,9-13,20H,2-3,7-8,14-15H2,1H3,(H,34,35).

What are the key properties of 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid?

2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 543.87 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 11649618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).