2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid

C66H56N8O17 — CID 159273925

About 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid

2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 159273925) has the molecular formula C66H56N8O17 and a molecular weight of 1233.21 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
• PubChem CID: 159273925
• Molecular Formula: C66H56N8O17
• Molecular Weight: 1233.21 g/mol
• Exact Mass: 1232.38
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
• SMILES: COc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1OC.O=C(O)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)oc2c1.O=C(O)c1ccc2nc(-c3cccnc3N3CCCC3)oc2c1
• InChI: InChI=1S/C17H15N3O4.C17H15N3O3.2C16H13NO5/c21-17(22)11-1-3-13-14(9-11)24-16(19-13)12-2-4-15(18-10-12)20-5-7-23-8-6-20;21-17(22)11-5-6-13-14(10-11)23-16(19-13)12-4-3-7-18-15(12)20-8-1-2-9-20;1-20-13-6-3-9(8-14(13)21-2)15-17-11-7-10(16(18)19)4-5-12(11)22-15;1-20-12-6-4-9(7-14(12)21-2)15-17-11-5-3-10(16(18)19)8-13(11)22-15/h1-4,9-10H,5-8H2,(H,21,22);3-7,10H,1-2,8-9H2,(H,21,22);2*3-8H,1-2H3,(H,18,19)
• InChIKey: KYBGLCNFQWVPNI-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 331.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.21
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid (CID 159273925) is 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid is COc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1OC.O=C(O)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)oc2c1.O=C(O)c1ccc2nc(-c3cccnc3N3CCCC3)oc2c1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?

The InChIKey is KYBGLCNFQWVPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4.C17H15N3O3.2C16H13NO5/c21-17(22)11-1-3-13-14(9-11)24-16(19-13)12-2-4-15(18-10-12)20-5-7-23-8-6-20;21-17(22)11-5-6-13-14(10-11)23-16(19-13)12-4-3-7-18-15(12)20-8-1-2-9-20;1-20-13-6-3-9(8-14(13)21-2)15-17-11-7-10(16(18)19)4-5-12(11)22-15;1-20-12-6-4-9(7-14(12)21-2)15-17-11-5-3-10(16(18)19)8-13(11)22-15/h1-4,9-10H,5-8H2,(H,21,22);3-7,10H,1-2,8-9H2,(H,21,22);2*3-8H,1-2H3,(H,18,19).

What are the key properties of 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?

2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 1233.21 g/mol, XLogP of 12.03, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;2-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 159273925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).