3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid

C57H51N7O10 — CID 158518609

IUPAC3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccnc3N3CCCC3)oc2c1.O=C(O)c1cccc(-c2nc3ccc(NCCCCO)cc3o2)c1.O=C(O)c1cccc(-c2nc3ccc(NCCc4ccccc4)cc3o2)c1
InChIInChI=1S/C22H18N2O3.C18H18N2O4.C17H15N3O3/c25-22(26)17-8-4-7-16(13-17)21-24-19-10-9-18(14-20(19)27-21)23-12-11-15-5-2-1-3-6-15;21-9-2-1-8-19-14-6-7-15-16(11-14)24-17(20-15)12-4-3-5-13(10-12)18(22)23;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/h1-10,13-14,23H,11-12H2,(H,25,26);3-7,10-11,19,21H,1-2,8-9H2,(H,22,23);3-7,10H,1-2,8-9H2,(H,21,22)
InChIKeyHLYAQTWEGNDHLE-UHFFFAOYSA-N
MW994.07 g/mol
LogP11.41
Rot. Bonds16

About 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid

3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 158518609) has the molecular formula C57H51N7O10 and a molecular weight of 994.07 g/mol. Its IUPAC name is 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID158518609
Molecular FormulaC57H51N7O10
Molecular Weight994.07 g/mol
Exact Mass993.37
IUPAC Name3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccnc3N3CCCC3)oc2c1.O=C(O)c1cccc(-c2nc3ccc(NCCCCO)cc3o2)c1.O=C(O)c1cccc(-c2nc3ccc(NCCc4ccccc4)cc3o2)c1
InChIInChI=1S/C22H18N2O3.C18H18N2O4.C17H15N3O3/c25-22(26)17-8-4-7-16(13-17)21-24-19-10-9-18(14-20(19)27-21)23-12-11-15-5-2-1-3-6-15;21-9-2-1-8-19-14-6-7-15-16(11-14)24-17(20-15)12-4-3-5-13(10-12)18(22)23;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/h1-10,13-14,23H,11-12H2,(H,25,26);3-7,10-11,19,21H,1-2,8-9H2,(H,22,23);3-7,10H,1-2,8-9H2,(H,21,22)
InChIKeyHLYAQTWEGNDHLE-UHFFFAOYSA-N
XLogP11.41
TPSA250.41 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500994.07
LogP ≤ 511.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid (CID 158518609) is 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cccnc3N3CCCC3)oc2c1.O=C(O)c1cccc(-c2nc3ccc(NCCCCO)cc3o2)c1.O=C(O)c1cccc(-c2nc3ccc(NCCc4ccccc4)cc3o2)c1.
What is the InChIKey of 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is HLYAQTWEGNDHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3.C18H18N2O4.C17H15N3O3/c25-22(26)17-8-4-7-16(13-17)21-24-19-10-9-18(14-20(19)27-21)23-12-11-15-5-2-1-3-6-15;21-9-2-1-8-19-14-6-7-15-16(11-14)24-17(20-15)12-4-3-5-13(10-12)18(22)23;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/h1-10,13-14,23H,11-12H2,(H,25,26);3-7,10-11,19,21H,1-2,8-9H2,(H,22,23);3-7,10H,1-2,8-9H2,(H,21,22).
What are the key properties of 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 994.07 g/mol, XLogP of 11.41, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-hydroxybutylamino)-1,3-benzoxazol-2-yl]benzoic acid;3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid;2-(2-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 158518609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).