4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate

C37H32N6O10 — CID 172971359

IUPAC4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(N)=N\O)cc1.Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12.Cc1ccc(C)c2oc(C(=O)O)nc12
InChIInChI=1S/C18H13N3O4.C10H9NO3.C9H10N2O3/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23;1-5-3-4-6(2)8-7(5)11-9(14-8)10(12)13;1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h3-8H,1-2H3,(H,22,23);3-4H,1-2H3,(H,12,13);2-5,13H,1H3,(H2,10,11)
InChIKeyMJCIPKCNLFPCBJ-UHFFFAOYSA-N
MW720.70 g/mol
LogP6.57
Rot. Bonds6

About 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate

4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate (PubChem CID 172971359) has the molecular formula C37H32N6O10 and a molecular weight of 720.70 g/mol. Its IUPAC name is 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate.

Molecular Properties

Compound Name4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate
PubChem CID172971359
Molecular FormulaC37H32N6O10
Molecular Weight720.70 g/mol
Exact Mass720.22
IUPAC Name4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(N)=N\O)cc1.Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12.Cc1ccc(C)c2oc(C(=O)O)nc12
InChIInChI=1S/C18H13N3O4.C10H9NO3.C9H10N2O3/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23;1-5-3-4-6(2)8-7(5)11-9(14-8)10(12)13;1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h3-8H,1-2H3,(H,22,23);3-4H,1-2H3,(H,12,13);2-5,13H,1H3,(H2,10,11)
InChIKeyMJCIPKCNLFPCBJ-UHFFFAOYSA-N
XLogP6.57
TPSA250.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.70
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate?
The IUPAC name of 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate (CID 172971359) is 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate.
What is the SMILES notation for 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate?
The canonical SMILES for 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate is COC(=O)c1ccc(/C(N)=N\O)cc1.Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12.Cc1ccc(C)c2oc(C(=O)O)nc12.
What is the InChIKey of 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate?
The InChIKey is MJCIPKCNLFPCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4.C10H9NO3.C9H10N2O3/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23;1-5-3-4-6(2)8-7(5)11-9(14-8)10(12)13;1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h3-8H,1-2H3,(H,22,23);3-4H,1-2H3,(H,12,13);2-5,13H,1H3,(H2,10,11).
What are the key properties of 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate?
4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate has a molecular weight of 720.70 g/mol, XLogP of 6.57, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,3-benzoxazole-2-carboxylic acid;4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;methyl 4-[(E)-N'-hydroxycarbamimidoyl]benzoate is sourced from PubChem (CID 172971359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).