2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid

C26H29ClO7 — CID 174198648

About 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid

2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid (PubChem CID 174198648) has the molecular formula C26H29ClO7 and a molecular weight of 488.96 g/mol. Its IUPAC name is 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
• PubChem CID: 174198648
• Molecular Formula: C26H29ClO7
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
• SMILES: COc1cc(C)c(OCCCOC(C(=O)O)C(C)(C)C)cc1-c1cc(=O)c2cccc(Cl)c2o1
• InChI: InChI=1S/C26H29ClO7/c1-15-12-21(31-5)17(22-14-19(28)16-8-6-9-18(27)23(16)34-22)13-20(15)32-10-7-11-33-24(25(29)30)26(2,3)4/h6,8-9,12-14,24H,7,10-11H2,1-5H3,(H,29,30)
• InChIKey: MMXSVMZNKZUZCN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.96
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid (CID 174198648) is 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid is COc1cc(C)c(OCCCOC(C(=O)O)C(C)(C)C)cc1-c1cc(=O)c2cccc(Cl)c2o1.

What is the InChIKey of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid?

The InChIKey is MMXSVMZNKZUZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO7/c1-15-12-21(31-5)17(22-14-19(28)16-8-6-9-18(27)23(16)34-22)13-20(15)32-10-7-11-33-24(25(29)30)26(2,3)4/h6,8-9,12-14,24H,7,10-11H2,1-5H3,(H,29,30).

What are the key properties of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid?

2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid has a molecular weight of 488.96 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 174198648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).