6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran

C15H19BrO2 — CID 79322608

IUPAC6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCOc1cc2c(cc1C=C(C)CBr)OC(C)C2
InChIInChI=1S/C15H19BrO2/c1-4-17-14-7-13-6-11(3)18-15(13)8-12(14)5-10(2)9-16/h5,7-8,11H,4,6,9H2,1-3H3
InChIKeyWSSHYFVXYXEZBC-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.21
Rot. Bonds4

About 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran

6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 79322608) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID79322608
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCOc1cc2c(cc1C=C(C)CBr)OC(C)C2
InChIInChI=1S/C15H19BrO2/c1-4-17-14-7-13-6-11(3)18-15(13)8-12(14)5-10(2)9-16/h5,7-8,11H,4,6,9H2,1-3H3
InChIKeyWSSHYFVXYXEZBC-UHFFFAOYSA-N
XLogP4.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.21
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-[(Z)-3-bromo-2-methylprop-1-enyl]-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 115349758
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
(Z)-4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbut-3-en-2-amine
CID 103091815
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7480420
2-[(E)-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylideneamino]guanidine
CID 60641974
2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine
CID 97305702
propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7509344
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7514992

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran (CID 79322608) is 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran is CCOc1cc2c(cc1C=C(C)CBr)OC(C)C2.
What is the InChIKey of 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is WSSHYFVXYXEZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-4-17-14-7-13-6-11(3)18-15(13)8-12(14)5-10(2)9-16/h5,7-8,11H,4,6,9H2,1-3H3.
What are the key properties of 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran?
6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 311.22 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79322608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).