6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran

C14H17BrO2 — CID 115349758

IUPAC6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(cc1/C=C(/C)CBr)OC(C)C2
InChIInChI=1S/C14H17BrO2/c1-9(8-15)4-11-7-14-12(5-10(2)17-14)6-13(11)16-3/h4,6-7,10H,5,8H2,1-3H3/b9-4-
InChIKeyTVMNMWUNLRELBM-WTKPLQERSA-N
MW297.19 g/mol
LogP3.82
Rot. Bonds3

About 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran

6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 115349758) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID115349758
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(cc1/C=C(/C)CBr)OC(C)C2
InChIInChI=1S/C14H17BrO2/c1-9(8-15)4-11-7-14-12(5-10(2)17-14)6-13(11)16-3/h4,6-7,10H,5,8H2,1-3H3/b9-4-
InChIKeyTVMNMWUNLRELBM-WTKPLQERSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 79322608
(2Z)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]butan-1-amine
CID 113291906
(2S)-5-methoxy-2-methyl-6-[(E)-2-nitroprop-1-enyl]-2,3-dihydro-1-benzofuran
CID 7116379
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile
CID 115350048
(E)-4-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-propylbut-3-en-2-amine
CID 103092579
N-[(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enyl]-2-methylpropan-2-amine
CID 115349777
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
(Z)-4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbut-3-en-2-amine
CID 103091815
1-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83882744
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 3951670
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylpentane-1,4-dione
CID 115349529

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran (CID 115349758) is 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran is COc1cc2c(cc1/C=C(/C)CBr)OC(C)C2.
What is the InChIKey of 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is TVMNMWUNLRELBM-WTKPLQERSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-9(8-15)4-11-7-14-12(5-10(2)17-14)6-13(11)16-3/h4,6-7,10H,5,8H2,1-3H3/b9-4-.
What are the key properties of 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran?
6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 297.19 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 115349758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).