(2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one

C17H12N4O3 — CID 13319819

IUPAC(2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3nn[nH]n3)cc1)O2
InChIInChI=1S/C17H12N4O3/c1-23-12-6-7-14-13(9-12)16(22)15(24-14)8-10-2-4-11(5-3-10)17-18-20-21-19-17/h2-9H,1H3,(H,18,19,20,21)/b15-8-
InChIKeyGYLSZOMSFNCPKG-NVNXTCNLSA-N
MW320.31 g/mol
LogP2.49
Rot. Bonds3

About (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one

(2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 13319819) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID13319819
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name(2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3nn[nH]n3)cc1)O2
InChIInChI=1S/C17H12N4O3/c1-23-12-6-7-14-13(9-12)16(22)15(24-14)8-10-2-4-11(5-3-10)17-18-20-21-19-17/h2-9H,1H3,(H,18,19,20,21)/b15-8-
InChIKeyGYLSZOMSFNCPKG-NVNXTCNLSA-N
XLogP2.49
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1h-Tetrazol-5-Yl)phenyl]-4h-Chromen-4-One
CID 46742374
2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one
CID 44531241
(2Z)-3-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155524058
(2Z)-2-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155529239
(2Z)-3-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155538039
(2Z)-2-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155541447
(2Z)-2-[[4-(2-methyltetrazol-5-yl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155541970
2-Ethoxy-6(5-tetrazolyl)xanthone
CID 146000
Bwa 440C
CID 3086296
2-Ethoxy-6-(2-ethyltetrazol-5-yl)xanthen-9-one
CID 10783077
3-(2H-tetrazol-5-yl)-6H-benzo[c][1]benzoxepin-11-one
CID 90675018
AH 7079
CID 182525

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one (CID 13319819) is (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3nn[nH]n3)cc1)O2.
What is the InChIKey of (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is GYLSZOMSFNCPKG-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-23-12-6-7-14-13(9-12)16(22)15(24-14)8-10-2-4-11(5-3-10)17-18-20-21-19-17/h2-9H,1H3,(H,18,19,20,21)/b15-8-.
What are the key properties of (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 320.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 13319819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).