4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid

C29H31NO7 — CID 170281842

About 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid

4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170281842) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid
• PubChem CID: 170281842
• Molecular Formula: C29H31NO7
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.21
• IUPAC Name: 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid
• SMILES: COc1cc(OC)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2COc3ccccc32)c1
• InChI: InChI=1S/C29H31NO7/c1-33-22-14-19(15-23(16-22)34-2)24-8-7-21(30-29(28(31)32)9-11-35-12-10-29)13-20(24)17-36-27-18-37-26-6-4-3-5-25(26)27/h3-8,13-16,27,30H,9-12,17-18H2,1-2H3,(H,31,32)
• InChIKey: LWUPXIOEAILMKZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid?

The IUPAC name of 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid (CID 170281842) is 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid.

What is the SMILES notation for 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid?

The canonical SMILES for 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid is COc1cc(OC)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2COc3ccccc32)c1.

What is the InChIKey of 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid?

The InChIKey is LWUPXIOEAILMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-33-22-14-19(15-23(16-22)34-2)24-8-7-21(30-29(28(31)32)9-11-35-12-10-29)13-20(24)17-36-27-18-37-26-6-4-3-5-25(26)27/h3-8,13-16,27,30H,9-12,17-18H2,1-2H3,(H,31,32).

What are the key properties of 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid?

4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,3-dihydro-1-benzofuran-3-yloxymethyl)-4-(3,5-dimethoxyphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170281842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).