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

C26H28ClNO5 — CID 146471150

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

3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (PubChem CID 146471150) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
• PubChem CID: 146471150
• Molecular Formula: C26H28ClNO5
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.17
• IUPAC Name: 3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
• SMILES: COc1c(Cl)cc(C(=O)O)cc1-c1ccc(C2CC23CCN(C(=O)[C@H]2CCCO2)CC3)cc1
• InChI: InChI=1S/C26H28ClNO5/c1-32-23-19(13-18(25(30)31)14-21(23)27)16-4-6-17(7-5-16)20-15-26(20)8-10-28(11-9-26)24(29)22-3-2-12-33-22/h4-7,13-14,20,22H,2-3,8-12,15H2,1H3,(H,30,31)/t20?,22-/m1/s1
• InChIKey: LHEKOXIJRQVEEL-LWMIZPGFSA-N
• XLogP: 4.99
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (CID 146471150) is 3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

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

The canonical SMILES for 3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is COc1c(Cl)cc(C(=O)O)cc1-c1ccc(C2CC23CCN(C(=O)[C@H]2CCCO2)CC3)cc1.

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

The InChIKey is LHEKOXIJRQVEEL-LWMIZPGFSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-32-23-19(13-18(25(30)31)14-21(23)27)16-4-6-17(7-5-16)20-15-26(20)8-10-28(11-9-26)24(29)22-3-2-12-33-22/h4-7,13-14,20,22H,2-3,8-12,15H2,1H3,(H,30,31)/t20?,22-/m1/s1.

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

3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid has a molecular weight of 469.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 146471150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).