2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C29H25N3O5 — CID 166589489

About 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166589489) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166589489
• Molecular Formula: C29H25N3O5
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.18
• IUPAC Name: 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: COc1ccc(-n2cc(-c3cc(=O)c4cc(C)cc(C(C)Nc5ccccc5C(=O)O)c4o3)cn2)cc1
• InChI: InChI=1S/C29H25N3O5/c1-17-12-23(18(2)31-25-7-5-4-6-22(25)29(34)35)28-24(13-17)26(33)14-27(37-28)19-15-30-32(16-19)20-8-10-21(36-3)11-9-20/h4-16,18,31H,1-3H3,(H,34,35)
• InChIKey: XCNRVVOMIRSCDV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166589489) is 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is COc1ccc(-n2cc(-c3cc(=O)c4cc(C)cc(C(C)Nc5ccccc5C(=O)O)c4o3)cn2)cc1.

What is the InChIKey of 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is XCNRVVOMIRSCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-17-12-23(18(2)31-25-7-5-4-6-22(25)29(34)35)28-24(13-17)26(33)14-27(37-28)19-15-30-32(16-19)20-8-10-21(36-3)11-9-20/h4-16,18,31H,1-3H3,(H,34,35).

What are the key properties of 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 495.54 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166589489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).