1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol

C13H19BrO4 — CID 103523197

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol
SMILESCOCCCC(O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H19BrO4/c1-16-8-4-5-10(15)9-6-7-11(17-2)12(14)13(9)18-3/h6-7,10,15H,4-5,8H2,1-3H3
InChIKeyFEMMYGMXLDIHDK-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.93
Rot. Bonds7

About 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol

1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol (PubChem CID 103523197) has the molecular formula C13H19BrO4 and a molecular weight of 319.20 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol
PubChem CID103523197
Molecular FormulaC13H19BrO4
Molecular Weight319.20 g/mol
Exact Mass318.05
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol
SMILESCOCCCC(O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H19BrO4/c1-16-8-4-5-10(15)9-6-7-11(17-2)12(14)13(9)18-3/h6-7,10,15H,4-5,8H2,1-3H3
InChIKeyFEMMYGMXLDIHDK-UHFFFAOYSA-N
XLogP2.93
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 114207364
1-(3-bromo-2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-ol
CID 103524557
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
CID 115839496
1-(3-bromo-2,4-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165538
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanol
CID 107978790
1-(3-bromo-2,4-dimethoxyphenyl)-N-methyl-2-propan-2-ylsulfanylethanamine
CID 103523381
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 103524551
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
(3-bromo-2,4-dimethoxyphenyl)-(2,4-dibromophenyl)methanol
CID 107947925

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol (CID 103523197) is 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol is COCCCC(O)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
The InChIKey is FEMMYGMXLDIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4/c1-16-8-4-5-10(15)9-6-7-11(17-2)12(14)13(9)18-3/h6-7,10,15H,4-5,8H2,1-3H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol?
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol has a molecular weight of 319.20 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol is sourced from PubChem (CID 103523197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).