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

C49H41N5O14 — CID 159749546

IUPAC2-(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
SMILESCOc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1OC.O=C(O)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)oc2c1
InChIInChI=1S/C17H15N3O4.2C16H13NO5/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;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);2*3-8H,1-2H3,(H,18,19)
InChIKeyNDMANGSARMNZEE-UHFFFAOYSA-N
MW923.89 g/mol
LogP8.85
Rot. Bonds11

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-(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 (PubChem CID 159749546) has the molecular formula C49H41N5O14 and a molecular weight of 923.89 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.

Molecular Properties

Compound Name2-(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
PubChem CID159749546
Molecular FormulaC49H41N5O14
Molecular Weight923.89 g/mol
Exact Mass923.27
IUPAC Name2-(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
SMILESCOc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1OC.O=C(O)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)oc2c1
InChIInChI=1S/C17H15N3O4.2C16H13NO5/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;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);2*3-8H,1-2H3,(H,18,19)
InChIKeyNDMANGSARMNZEE-UHFFFAOYSA-N
XLogP8.85
TPSA252.27 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.89
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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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?
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 (CID 159749546) 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.
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?
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 is COc1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1OC.COc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1OC.O=C(O)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)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?
The InChIKey is NDMANGSARMNZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4.2C16H13NO5/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;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);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-(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 has a molecular weight of 923.89 g/mol, XLogP of 8.85, 11 rotatable bonds, 3 hydrogen bond donors, and 16 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 is sourced from PubChem (CID 159749546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).