8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid

C30H25NO4 — CID 129027993

About 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid (PubChem CID 129027993) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid
• PubChem CID: 129027993
• Molecular Formula: C30H25NO4
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.18
• IUPAC Name: 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid
• SMILES: Cc1c(-c2cc(C(=O)O)c3c(O[C@H]4CCCc5ccccc54)ccc(C)c3n2)oc2ccccc12
• InChI: InChI=1S/C30H25NO4/c1-17-14-15-26(34-25-13-7-9-19-8-3-4-11-21(19)25)27-22(30(32)33)16-23(31-28(17)27)29-18(2)20-10-5-6-12-24(20)35-29/h3-6,8,10-12,14-16,25H,7,9,13H2,1-2H3,(H,32,33)/t25-/m0/s1
• InChIKey: ITURODJJKYMSEO-VWLOTQADSA-N
• XLogP: 7.42
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid?

The IUPAC name of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid (CID 129027993) is 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid.

What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid?

The canonical SMILES for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(O[C@H]4CCCc5ccccc54)ccc(C)c3n2)oc2ccccc12.

What is the InChIKey of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid?

The InChIKey is ITURODJJKYMSEO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25NO4/c1-17-14-15-26(34-25-13-7-9-19-8-3-4-11-21(19)25)27-22(30(32)33)16-23(31-28(17)27)29-18(2)20-10-5-6-12-24(20)35-29/h3-6,8,10-12,14-16,25H,7,9,13H2,1-2H3,(H,32,33)/t25-/m0/s1.

What are the key properties of 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid?

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).