1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene

C13H16BrClO3 — CID 106929890

IUPAC1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
SMILESCOc1cc(CCl)cc(Br)c1OCOCC1CC1
InChIInChI=1S/C13H16BrClO3/c1-16-12-5-10(6-15)4-11(14)13(12)18-8-17-7-9-2-3-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyUQWKGFORRDLVGB-UHFFFAOYSA-N
MW335.63 g/mol
LogP3.96
Rot. Bonds7

About 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene

1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene (PubChem CID 106929890) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
PubChem CID106929890
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Name1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
SMILESCOc1cc(CCl)cc(Br)c1OCOCC1CC1
InChIInChI=1S/C13H16BrClO3/c1-16-12-5-10(6-15)4-11(14)13(12)18-8-17-7-9-2-3-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyUQWKGFORRDLVGB-UHFFFAOYSA-N
XLogP3.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 53.96
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-1,3-dimethoxybenzene
CID 106929889
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
1,3-dibromo-5-(bromomethyl)-2-(cyclopropylmethoxymethoxy)benzene
CID 107745625
1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine
CID 107741896
1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
CID 65175709
1-[4-(cyclopropylmethoxymethoxy)-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 106929200
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
CID 43622743
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
3,5-dibromo-4-(cyclopropylmethoxymethoxy)benzaldehyde
CID 107738292
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
1-chloro-5-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65460365

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene (CID 106929890) is 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene is COc1cc(CCl)cc(Br)c1OCOCC1CC1.
What is the InChIKey of 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene?
The InChIKey is UQWKGFORRDLVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-16-12-5-10(6-15)4-11(14)13(12)18-8-17-7-9-2-3-9/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene?
1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene has a molecular weight of 335.63 g/mol, XLogP of 3.96, 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)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene is sourced from PubChem (CID 106929890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).