2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid

C30H26N2O8 — CID 93472621

About 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 93472621) has the molecular formula C30H26N2O8 and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 93472621
• Molecular Formula: C30H26N2O8
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)O
• InChI: InChI=1S/C30H26N2O8/c1-17-25(29(36)32(31(17)2)19-9-5-4-6-10-19)26(18-13-14-22(23(15-18)38-3)39-16-24(33)34)27-28(35)20-11-7-8-12-21(20)40-30(27)37/h4-15,26,35H,16H2,1-3H3,(H,33,34)
• InChIKey: OJVARSAJUUDCES-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 133.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid (CID 93472621) is 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid?

The InChIKey is OJVARSAJUUDCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O8/c1-17-25(29(36)32(31(17)2)19-9-5-4-6-10-19)26(18-13-14-22(23(15-18)38-3)39-16-24(33)34)27-28(35)20-11-7-8-12-21(20)40-30(27)37/h4-15,26,35H,16H2,1-3H3,(H,33,34).

What are the key properties of 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid?

2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 542.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 93472621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).