4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

C26H28ClNO4 — CID 146470961

About 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (PubChem CID 146470961) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
• PubChem CID: 146470961
• Molecular Formula: C26H28ClNO4
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.17
• IUPAC Name: 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
• SMILES: Cc1cc(C(=O)O)cc(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1Cl
• InChI: InChI=1S/C26H28ClNO4/c1-16-13-19(25(30)31)14-20(23(16)27)17-4-6-18(7-5-17)21-15-26(21)8-10-28(11-9-26)24(29)22-3-2-12-32-22/h4-7,13-14,21-22H,2-3,8-12,15H2,1H3,(H,30,31)/t21-,22?/m0/s1
• InChIKey: QERSVNMCQHZLSP-HMTLIYDFSA-N
• XLogP: 5.29
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

The IUPAC name of 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (CID 146470961) is 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

The canonical SMILES for 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is Cc1cc(C(=O)O)cc(-c2ccc([C@@H]3CC34CCN(C(=O)C3CCCO3)CC4)cc2)c1Cl.

What is the InChIKey of 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

The InChIKey is QERSVNMCQHZLSP-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-16-13-19(25(30)31)14-20(23(16)27)17-4-6-18(7-5-17)21-15-26(21)8-10-28(11-9-26)24(29)22-3-2-12-32-22/h4-7,13-14,21-22H,2-3,8-12,15H2,1H3,(H,30,31)/t21-,22?/m0/s1.

What are the key properties of 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?

4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid has a molecular weight of 453.97 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-methyl-5-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 146470961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).