2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid

C17H12N2O6 — CID 57275640

IUPAC2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid
SMILESCOc1ccc(C(C(=O)O)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C17H12N2O6/c1-24-11-5-2-9(3-6-11)14(16(20)21)15(17(22)23)10-4-7-12-13(8-10)19-25-18-12/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyBIXCEPXFEULZIP-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.31
Rot. Bonds5

About 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid

2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid (PubChem CID 57275640) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid
PubChem CID57275640
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid
SMILESCOc1ccc(C(C(=O)O)=C(C(=O)O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C17H12N2O6/c1-24-11-5-2-9(3-6-11)14(16(20)21)15(17(22)23)10-4-7-12-13(8-10)19-25-18-12/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyBIXCEPXFEULZIP-UHFFFAOYSA-N
XLogP2.31
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2,1,3-benzoxadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57271280
2-(2,1,3-benzoxadiazol-5-yl)-3-[(4-ethoxycarbonylphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57248883
2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57199391
2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]-4-oxobut-2-enoic acid
CID 57196459
2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-phenylmethoxyphenyl)methyl]but-2-enoic acid
CID 57106647
2-(2,1,3-benzoxadiazol-5-yl)-3-[[3-(dimethylamino)phenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57113090
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzoxadiazol-5-yl)but-2-enedioic acid
CID 57325007
N-[(3,5-dimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 6735610
sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate
CID 23705838
1-(2,1,3-benzoxadiazol-5-yl)-N-methoxyethanimine
CID 72609414
2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-(thiophen-2-ylmethyl)but-2-enoic acid
CID 74953225
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid?
The IUPAC name of 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid (CID 57275640) is 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid is COc1ccc(C(C(=O)O)=C(C(=O)O)c2ccc3nonc3c2)cc1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid?
The InChIKey is BIXCEPXFEULZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-24-11-5-2-9(3-6-11)14(16(20)21)15(17(22)23)10-4-7-12-13(8-10)19-25-18-12/h2-8H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid?
2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid has a molecular weight of 340.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-5-yl)-3-(4-methoxyphenyl)but-2-enedioic acid is sourced from PubChem (CID 57275640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).