1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene

C17H18BrClO — CID 63473880

IUPAC1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
SMILESClc1cccc(C(CBr)OCCCc2ccccc2)c1
InChIInChI=1S/C17H18BrClO/c18-13-17(15-9-4-10-16(19)12-15)20-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2
InChIKeyLSLWQAWTWZZTHJ-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.43
Rot. Bonds7

About 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene

1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene (PubChem CID 63473880) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
PubChem CID63473880
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
SMILESClc1cccc(C(CBr)OCCCc2ccccc2)c1
InChIInChI=1S/C17H18BrClO/c18-13-17(15-9-4-10-16(19)12-15)20-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2
InChIKeyLSLWQAWTWZZTHJ-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
CID 62112370
1-[[2-bromo-1-(3-chlorophenyl)ethoxy]methyl]-2-chlorobenzene
CID 63468434
1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene
CID 63474244
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
[2-bromo-1-(2-bromoethoxy)ethyl]benzene
CID 13011074
3-benzhydryloxypropylbenzene
CID 11255103
1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
CID 103285122
1-chloro-3-(3-phenoxypropyl)benzene
CID 141357822
1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene
CID 114773863

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene (CID 63473880) is 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene is Clc1cccc(C(CBr)OCCCc2ccccc2)c1.
What is the InChIKey of 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene?
The InChIKey is LSLWQAWTWZZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c18-13-17(15-9-4-10-16(19)12-15)20-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2.
What are the key properties of 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene?
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene has a molecular weight of 353.69 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene is sourced from PubChem (CID 63473880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).