2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran

C18H19BrO2 — CID 66360807

IUPAC2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(OCC2Cc3cc(C)ccc3O2)c(CBr)c1
InChIInChI=1S/C18H19BrO2/c1-12-4-6-18-14(7-12)9-16(21-18)11-20-17-5-3-13(2)8-15(17)10-19/h3-8,16H,9-11H2,1-2H3
InChIKeyDKOAHJKPMNJSKB-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.58
Rot. Bonds4

About 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran

2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran (PubChem CID 66360807) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
PubChem CID66360807
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(OCC2Cc3cc(C)ccc3O2)c(CBr)c1
InChIInChI=1S/C18H19BrO2/c1-12-4-6-18-14(7-12)9-16(21-18)11-20-17-5-3-13(2)8-15(17)10-19/h3-8,16H,9-11H2,1-2H3
InChIKeyDKOAHJKPMNJSKB-UHFFFAOYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.58
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

2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 114320962
2-[(2-iodophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360595
(1R)-1-[2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanol
CID 79036087
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine
CID 66362855
4-chloro-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 66362667
2-(difluoromethoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 145338313
2-[(3-iodophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360407
2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 115956664
2-[(4-chloro-3-fluorophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 82727713
3-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzaldehyde
CID 115955508
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran (CID 66360807) is 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran is Cc1ccc(OCC2Cc3cc(C)ccc3O2)c(CBr)c1.
What is the InChIKey of 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is DKOAHJKPMNJSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-12-4-6-18-14(7-12)9-16(21-18)11-20-17-5-3-13(2)8-15(17)10-19/h3-8,16H,9-11H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 347.25 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66360807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).