4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene

C17H17BrO2 — CID 104768779

IUPAC4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
SMILESBrCc1cccc(OCC2CCOc3ccccc32)c1
InChIInChI=1S/C17H17BrO2/c18-11-13-4-3-5-15(10-13)20-12-14-8-9-19-17-7-2-1-6-16(14)17/h1-7,10,14H,8-9,11-12H2
InChIKeyZPLBZDUAOIRBRB-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.53
Rot. Bonds4

About 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene

4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene (PubChem CID 104768779) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
PubChem CID104768779
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
SMILESBrCc1cccc(OCC2CCOc3ccccc32)c1
InChIInChI=1S/C17H17BrO2/c18-11-13-4-3-5-15(10-13)20-12-14-8-9-19-17-7-2-1-6-16(14)17/h1-7,10,14H,8-9,11-12H2
InChIKeyZPLBZDUAOIRBRB-UHFFFAOYSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.53
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

3-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768037
[4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanamine
CID 104768013
4-[[4-(chloromethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768773
4-[(4-fluorophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771987
4-[(3-fluoro-4-methylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 107171423
4-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768805
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768778
[3-bromo-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanol
CID 104768732
4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid
CID 104768077
2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenol
CID 104768812
4-[(2-iodophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 113451150
4-[(2,3-dimethylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 103432382

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene (CID 104768779) is 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene is BrCc1cccc(OCC2CCOc3ccccc32)c1.
What is the InChIKey of 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
The InChIKey is ZPLBZDUAOIRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c18-11-13-4-3-5-15(10-13)20-12-14-8-9-19-17-7-2-1-6-16(14)17/h1-7,10,14H,8-9,11-12H2.
What are the key properties of 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene has a molecular weight of 333.23 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 104768779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).