7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one

C15H17IO4 — CID 142962688

IUPAC7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CI)C(=O)OC2
InChIInChI=1S/C15H17IO4/c1-8(6-16)4-5-10-13(17)12-11(7-20-15(12)18)9(2)14(10)19-3/h4,17H,5-7H2,1-3H3/b8-4+
InChIKeyXVBSOZAZTLVBIZ-XBXARRHUSA-N
MW388.20 g/mol
LogP3.30
Rot. Bonds4

About 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one

7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 142962688) has the molecular formula C15H17IO4 and a molecular weight of 388.20 g/mol. Its IUPAC name is 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
PubChem CID142962688
Molecular FormulaC15H17IO4
Molecular Weight388.20 g/mol
Exact Mass388.02
IUPAC Name7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CI)C(=O)OC2
InChIInChI=1S/C15H17IO4/c1-8(6-16)4-5-10-13(17)12-11(7-20-15(12)18)9(2)14(10)19-3/h4,17H,5-7H2,1-3H3/b8-4+
InChIKeyXVBSOZAZTLVBIZ-XBXARRHUSA-N
XLogP3.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
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
hydroxy-[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]-oxophosphanium
CID 72563973
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-oxopropyl)hex-4-enoic acid
CID 59981603
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
7-hydroxy-6-[(2E)-8-hydroxy-3,7-dimethylnona-2,8-dienyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59821761

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one (CID 142962688) is 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O)c1C/C=C(\C)CI)C(=O)OC2.
What is the InChIKey of 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is XVBSOZAZTLVBIZ-XBXARRHUSA-N. The full InChI is InChI=1S/C15H17IO4/c1-8(6-16)4-5-10-13(17)12-11(7-20-15(12)18)9(2)14(10)19-3/h4,17H,5-7H2,1-3H3/b8-4+.
What are the key properties of 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 388.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 142962688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).