1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene

C12H16BrClO3 — CID 54935509

IUPAC1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
SMILESCOCCCOc1c(Br)cc(CCl)cc1OC
InChIInChI=1S/C12H16BrClO3/c1-15-4-3-5-17-12-10(13)6-9(8-14)7-11(12)16-2/h6-7H,3-5,8H2,1-2H3
InChIKeyAIOQYFRJTMHNDY-UHFFFAOYSA-N
MW323.61 g/mol
LogP3.61
Rot. Bonds7

About 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene

1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene (PubChem CID 54935509) has the molecular formula C12H16BrClO3 and a molecular weight of 323.61 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
PubChem CID54935509
Molecular FormulaC12H16BrClO3
Molecular Weight323.61 g/mol
Exact Mass322.00
IUPAC Name1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
SMILESCOCCCOc1c(Br)cc(CCl)cc1OC
InChIInChI=1S/C12H16BrClO3/c1-15-4-3-5-17-12-10(13)6-9(8-14)7-11(12)16-2/h6-7H,3-5,8H2,1-2H3
InChIKeyAIOQYFRJTMHNDY-UHFFFAOYSA-N
XLogP3.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
CID 65175709
1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
CID 113473810
5-(chloromethyl)-1,3-dimethoxy-2-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180740
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
CID 106929890
5-(chloromethyl)-1,3-dimethoxy-2-(methoxymethoxy)benzene
CID 65364393
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
(3-bromo-5-methoxy-4-pentoxyphenyl)methylazanium
CID 7139506
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene (CID 54935509) is 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene is COCCCOc1c(Br)cc(CCl)cc1OC.
What is the InChIKey of 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
The InChIKey is AIOQYFRJTMHNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO3/c1-15-4-3-5-17-12-10(13)6-9(8-14)7-11(12)16-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene?
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene has a molecular weight of 323.61 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene is sourced from PubChem (CID 54935509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).