1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene

C16H25BrO4 — CID 130438424

IUPAC1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene
SMILESCCCCOc1cc(C(OCC)OCC)c(Br)cc1OC
InChIInChI=1S/C16H25BrO4/c1-5-8-9-21-15-10-12(13(17)11-14(15)18-4)16(19-6-2)20-7-3/h10-11,16H,5-9H2,1-4H3
InChIKeyLRYMJDRGJSJVNH-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.71
Rot. Bonds10

About 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene

1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene (PubChem CID 130438424) has the molecular formula C16H25BrO4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene.

Molecular Properties

Compound Name1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene
PubChem CID130438424
Molecular FormulaC16H25BrO4
Molecular Weight361.28 g/mol
Exact Mass360.09
IUPAC Name1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene
SMILESCCCCOc1cc(C(OCC)OCC)c(Br)cc1OC
InChIInChI=1S/C16H25BrO4/c1-5-8-9-21-15-10-12(13(17)11-14(15)18-4)16(19-6-2)20-7-3/h10-11,16H,5-9H2,1-4H3
InChIKeyLRYMJDRGJSJVNH-UHFFFAOYSA-N
XLogP4.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene?
The IUPAC name of 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene (CID 130438424) is 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene.
What is the SMILES notation for 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene?
The canonical SMILES for 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene is CCCCOc1cc(C(OCC)OCC)c(Br)cc1OC.
What is the InChIKey of 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene?
The InChIKey is LRYMJDRGJSJVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO4/c1-5-8-9-21-15-10-12(13(17)11-14(15)18-4)16(19-6-2)20-7-3/h10-11,16H,5-9H2,1-4H3.
What are the key properties of 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene?
1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene has a molecular weight of 361.28 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butoxy-2-(diethoxymethyl)-5-methoxybenzene is sourced from PubChem (CID 130438424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).