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

C17H16BrClO2 — CID 104768781

IUPAC4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene
SMILESClc1ccc(OCC2CCOc3ccccc32)c(CBr)c1
InChIInChI=1S/C17H16BrClO2/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
InChIKeyHZFYPTHWNLSDIU-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.18
Rot. Bonds4

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

4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene (PubChem CID 104768781) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene
PubChem CID104768781
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene
SMILESClc1ccc(OCC2CCOc3ccccc32)c(CBr)c1
InChIInChI=1S/C17H16BrClO2/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
InChIKeyHZFYPTHWNLSDIU-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene (CID 104768781) is 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene is Clc1ccc(OCC2CCOc3ccccc32)c(CBr)c1.
What is the InChIKey of 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene?
The InChIKey is HZFYPTHWNLSDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/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-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene?
4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene has a molecular weight of 367.67 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 104768781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).