[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol

C14H21BrO4 — CID 112590025

IUPAC[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
SMILESCOc1cc(CO)cc(Br)c1OCCOC(C)(C)C
InChIInChI=1S/C14H21BrO4/c1-14(2,3)19-6-5-18-13-11(15)7-10(9-16)8-12(13)17-4/h7-8,16H,5-6,9H2,1-4H3
InChIKeyXRPOUOCKEUZODS-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.14
Rot. Bonds6

About [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol

[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol (PubChem CID 112590025) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
PubChem CID112590025
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
SMILESCOc1cc(CO)cc(Br)c1OCCOC(C)(C)C
InChIInChI=1S/C14H21BrO4/c1-14(2,3)19-6-5-18-13-11(15)7-10(9-16)8-12(13)17-4/h7-8,16H,5-6,9H2,1-4H3
InChIKeyXRPOUOCKEUZODS-UHFFFAOYSA-N
XLogP3.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.14
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

[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685
[3-bromo-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanol
CID 113473758
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
4-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2-methylbutan-2-ol
CID 79355276
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 61486376
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
3-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-cyclopropylpropanamide
CID 62627586
[3-bromo-5-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162786
4-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 107738999
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol?
The IUPAC name of [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol (CID 112590025) is [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol.
What is the SMILES notation for [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol?
The canonical SMILES for [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol is COc1cc(CO)cc(Br)c1OCCOC(C)(C)C.
What is the InChIKey of [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol?
The InChIKey is XRPOUOCKEUZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO4/c1-14(2,3)19-6-5-18-13-11(15)7-10(9-16)8-12(13)17-4/h7-8,16H,5-6,9H2,1-4H3.
What are the key properties of [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol?
[3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol has a molecular weight of 333.22 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol is sourced from PubChem (CID 112590025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).