7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one

C17H21FO3 — CID 67474919

IUPAC7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one
SMILESCCC/C(C)=C/Cc1c([18F])c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C17H21FO3/c1-5-6-10(2)7-8-12-15(18)14-13(9-21-17(14)19)11(3)16(12)20-4/h7H,5-6,8-9H2,1-4H3/b10-7+/i18-1
InChIKeyBJSUWYHUTRXONH-DMNUIKDJSA-N
MW291.35 g/mol
LogP4.10
Rot. Bonds5

About 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one

7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one (PubChem CID 67474919) has the molecular formula C17H21FO3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one
PubChem CID67474919
Molecular FormulaC17H21FO3
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one
SMILESCCC/C(C)=C/Cc1c([18F])c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C17H21FO3/c1-5-6-10(2)7-8-12-15(18)14-13(9-21-17(14)19)11(3)16(12)20-4/h7H,5-6,8-9H2,1-4H3/b10-7+/i18-1
InChIKeyBJSUWYHUTRXONH-DMNUIKDJSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde
CID 123673359
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium
CID 58587664
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081

Frequently Asked Questions

What is the IUPAC name of 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one?
The IUPAC name of 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one (CID 67474919) is 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one is CCC/C(C)=C/Cc1c([18F])c2c(c(C)c1OC)COC2=O.
What is the InChIKey of 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one?
The InChIKey is BJSUWYHUTRXONH-DMNUIKDJSA-N. The full InChI is InChI=1S/C17H21FO3/c1-5-6-10(2)7-8-12-15(18)14-13(9-21-17(14)19)11(3)16(12)20-4/h7H,5-6,8-9H2,1-4H3/b10-7+/i18-1.
What are the key properties of 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one?
7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one has a molecular weight of 291.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 67474919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).