5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one

C30H25N3O3 — CID 129027704

About 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one

5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one (PubChem CID 129027704) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one
• PubChem CID: 129027704
• Molecular Formula: C30H25N3O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.19
• IUPAC Name: 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one
• SMILES: Cc1c(-c2cc(-c3cc(=O)[nH][nH]3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12
• InChI: InChI=1S/C30H25N3O3/c1-17-13-14-26(35-19(3)20-9-5-4-6-10-20)28-22(23-16-27(34)33-32-23)15-24(31-29(17)28)30-18(2)21-11-7-8-12-25(21)36-30/h4-16,19H,1-3H3,(H2,32,33,34)
• InChIKey: SHJDLGOHIUBHMU-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 83.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?

The IUPAC name of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one (CID 129027704) is 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?

The canonical SMILES for 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one is Cc1c(-c2cc(-c3cc(=O)[nH][nH]3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12.

What is the InChIKey of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?

The InChIKey is SHJDLGOHIUBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-17-13-14-26(35-19(3)20-9-5-4-6-10-20)28-22(23-16-27(34)33-32-23)15-24(31-29(17)28)30-18(2)21-11-7-8-12-25(21)36-30/h4-16,19H,1-3H3,(H2,32,33,34).

What are the key properties of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?

5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 475.55 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 129027704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).