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

C17H16BrClO2 — CID 114320962

IUPAC2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(COc1cccc(Cl)c1CBr)O2
InChIInChI=1S/C17H16BrClO2/c1-11-5-6-16-12(7-11)8-13(21-16)10-20-17-4-2-3-15(19)14(17)9-18/h2-7,13H,8-10H2,1H3
InChIKeyZCBGMMGDLQHBIZ-UHFFFAOYSA-N
MW367.67 g/mol
LogP4.93
Rot. Bonds4

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

2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran (PubChem CID 114320962) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
PubChem CID114320962
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(COc1cccc(Cl)c1CBr)O2
InChIInChI=1S/C17H16BrClO2/c1-11-5-6-16-12(7-11)8-13(21-16)10-20-17-4-2-3-15(19)14(17)9-18/h2-7,13H,8-10H2,1H3
InChIKeyZCBGMMGDLQHBIZ-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 54.93
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)-4-methylphenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360807
2-[(2-iodophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360595
4-chloro-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 66362667
[3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanamine
CID 66362855
(1R)-1-[2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanol
CID 79036087
2-[(4-chloro-3-fluorophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 82727713
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
2-[(3-iodophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360407
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 115956664
3-chloro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 107715648
3-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzaldehyde
CID 115955508

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran (CID 114320962) is 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran is Cc1ccc2c(c1)CC(COc1cccc(Cl)c1CBr)O2.
What is the InChIKey of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is ZCBGMMGDLQHBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-11-5-6-16-12(7-11)8-13(21-16)10-20-17-4-2-3-15(19)14(17)9-18/h2-7,13H,8-10H2,1H3.
What are the key properties of 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran?
2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 367.67 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-5-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114320962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).