4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene

C11H15BrO3 — CID 21458711

IUPAC4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene
SMILESCOCCCOc1cc(Br)ccc1OC
InChIInChI=1S/C11H15BrO3/c1-13-6-3-7-15-11-8-9(12)4-5-10(11)14-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJFSCCLJKKCRXSS-UHFFFAOYSA-N
MW275.14 g/mol
LogP2.87
Rot. Bonds6

About 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene

4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene (PubChem CID 21458711) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene
PubChem CID21458711
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene
SMILESCOCCCOc1cc(Br)ccc1OC
InChIInChI=1S/C11H15BrO3/c1-13-6-3-7-15-11-8-9(12)4-5-10(11)14-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJFSCCLJKKCRXSS-UHFFFAOYSA-N
XLogP2.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene?
The IUPAC name of 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene (CID 21458711) is 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene.
What is the SMILES notation for 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene?
The canonical SMILES for 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene is COCCCOc1cc(Br)ccc1OC.
What is the InChIKey of 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene?
The InChIKey is JFSCCLJKKCRXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-13-6-3-7-15-11-8-9(12)4-5-10(11)14-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene?
4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene has a molecular weight of 275.14 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-(3-methoxypropoxy)benzene is sourced from PubChem (CID 21458711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).