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

C17H16Br2O2 — CID 104768778

IUPAC4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
SMILESBrCc1cc(Br)ccc1OCC1CCOc2ccccc21
InChIInChI=1S/C17H16Br2O2/c18-10-13-9-14(19)5-6-16(13)21-11-12-7-8-20-17-4-2-1-3-15(12)17/h1-6,9,12H,7-8,10-11H2
InChIKeyILLJSUFKIQFPNA-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.29
Rot. Bonds4

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

4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene (PubChem CID 104768778) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
PubChem CID104768778
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
SMILESBrCc1cc(Br)ccc1OCC1CCOc2ccccc21
InChIInChI=1S/C17H16Br2O2/c18-10-13-9-14(19)5-6-16(13)21-11-12-7-8-20-17-4-2-1-3-15(12)17/h1-6,9,12H,7-8,10-11H2
InChIKeyILLJSUFKIQFPNA-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.29
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

5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768072
4-[(5-bromo-2-chlorophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104768530
[3-bromo-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanol
CID 104768732
4-[(2-bromo-4-methylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104768526
[2-(3,4-dihydro-2H-chromen-4-ylmethoxy)-5-fluorophenyl]methanol
CID 107698362
2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenol
CID 104768812
4-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768805
4-[(2-propan-2-ylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771996
4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768779
4-[(2-iodophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 113451150
(1S)-1-[2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]ethanamine
CID 104768135
3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile
CID 104768058

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene (CID 104768778) is 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene is BrCc1cc(Br)ccc1OCC1CCOc2ccccc21.
What is the InChIKey of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
The InChIKey is ILLJSUFKIQFPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c18-10-13-9-14(19)5-6-16(13)21-11-12-7-8-20-17-4-2-1-3-15(12)17/h1-6,9,12H,7-8,10-11H2.
What are the key properties of 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene?
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene has a molecular weight of 412.12 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 104768778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).