4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol

C12H17BrO4 — CID 171892306

IUPAC4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCBr)ccc1CO
InChIInChI=1S/C12H17BrO4/c1-17-11-6-8(2-3-9(11)7-14)12(16)10(15)4-5-13/h2-3,6,10,12,14-16H,4-5,7H2,1H3
InChIKeyCDULFYZSJUBRSS-UHFFFAOYSA-N
MW305.17 g/mol
LogP1.37
Rot. Bonds6

About 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol

4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol (PubChem CID 171892306) has the molecular formula C12H17BrO4 and a molecular weight of 305.17 g/mol. Its IUPAC name is 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
PubChem CID171892306
Molecular FormulaC12H17BrO4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCBr)ccc1CO
InChIInChI=1S/C12H17BrO4/c1-17-11-6-8(2-3-9(11)7-14)12(16)10(15)4-5-13/h2-3,6,10,12,14-16H,4-5,7H2,1H3
InChIKeyCDULFYZSJUBRSS-UHFFFAOYSA-N
XLogP1.37
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid
CID 171860878
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol
CID 171892817
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873170

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol (CID 171892306) is 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol is COc1cc(C(O)C(O)CCBr)ccc1CO.
What is the InChIKey of 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol?
The InChIKey is CDULFYZSJUBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4/c1-17-11-6-8(2-3-9(11)7-14)12(16)10(15)4-5-13/h2-3,6,10,12,14-16H,4-5,7H2,1H3.
What are the key properties of 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol?
4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol has a molecular weight of 305.17 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol is sourced from PubChem (CID 171892306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).