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

C18H14N4O2 — CID 13319821

IUPAC(2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
SMILESCCc1ccc2c(c1)C(=O)/C(=C/c1cccc(-c3nn[nH]n3)c1)O2
InChIInChI=1S/C18H14N4O2/c1-2-11-6-7-15-14(9-11)17(23)16(24-15)10-12-4-3-5-13(8-12)18-19-21-22-20-18/h3-10H,2H2,1H3,(H,19,20,21,22)/b16-10-
InChIKeyCDCDJQMALDJMTD-YBEGLDIGSA-N
MW318.34 g/mol
LogP3.05
Rot. Bonds3

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

(2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 13319821) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID13319821
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name(2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
SMILESCCc1ccc2c(c1)C(=O)/C(=C/c1cccc(-c3nn[nH]n3)c1)O2
InChIInChI=1S/C18H14N4O2/c1-2-11-6-7-15-14(9-11)17(23)16(24-15)10-12-4-3-5-13(8-12)18-19-21-22-20-18/h3-10H,2H2,1H3,(H,19,20,21,22)/b16-10-
InChIKeyCDCDJQMALDJMTD-YBEGLDIGSA-N
XLogP3.05
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 131955090
methyl 4-{[4-(1H-tetrazol-5-yl)phenoxy]methyl}benzoate
CID 714070
1-[5-[5-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-2-furyl]ethanone
CID 5273085
1-[2-hydroxy-3-propyl-4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]ethanone
CID 13781092
1-[2-hydroxy-3-methyl-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781054
1-[3-ethyl-2-hydroxy-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781055
5-[4-(4-Acetyl-3-hydroxy-2-propylbenzyloxy)phenyl]tetrazole
CID 13781057
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenoxy]ethoxymethyl]phenyl]ethanone
CID 13781067
1-[3-butyl-2-hydroxy-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781064
1-[2-methoxy-3-propyl-4-[[4-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]phenyl]ethanone
CID 13781095
2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one
CID 44531241

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one (CID 13319821) is (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one is CCc1ccc2c(c1)C(=O)/C(=C/c1cccc(-c3nn[nH]n3)c1)O2.
What is the InChIKey of (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is CDCDJQMALDJMTD-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-2-11-6-7-15-14(9-11)17(23)16(24-15)10-12-4-3-5-13(8-12)18-19-21-22-20-18/h3-10H,2H2,1H3,(H,19,20,21,22)/b16-10-.
What are the key properties of (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 318.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-ethyl-2-[[3-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 13319821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).