2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol

C16H17BrO4 — CID 60885645

IUPAC2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
SMILESCOc1cc(CO)cc(Br)c1OCC(O)c1ccccc1
InChIInChI=1S/C16H17BrO4/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-8,14,18-19H,9-10H2,1H3
InChIKeyLKSFEUFNCDGAQR-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.06
Rot. Bonds6

About 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol

2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol (PubChem CID 60885645) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol.

Molecular Properties

Compound Name2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
PubChem CID60885645
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
SMILESCOc1cc(CO)cc(Br)c1OCC(O)c1ccccc1
InChIInChI=1S/C16H17BrO4/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-8,14,18-19H,9-10H2,1H3
InChIKeyLKSFEUFNCDGAQR-UHFFFAOYSA-N
XLogP3.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-amino-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol
CID 46307287
2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-1-phenylethanol
CID 79887645
2-[2-amino-4-(hydroxymethyl)-6-methoxyphenoxy]-1-(4-methoxyphenyl)ethanol
CID 46307294
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
CID 107263393
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
2-[2-amino-4-(hydroxymethyl)-6-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)ethanol
CID 46307299
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
2-[2-amino-4-(hydroxymethyl)-6-methoxyphenoxy]-1-(3,4-dichlorophenyl)ethanol
CID 46307275

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol?
The IUPAC name of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol (CID 60885645) is 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol.
What is the SMILES notation for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol?
The canonical SMILES for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol is COc1cc(CO)cc(Br)c1OCC(O)c1ccccc1.
What is the InChIKey of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol?
The InChIKey is LKSFEUFNCDGAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-8,14,18-19H,9-10H2,1H3.
What are the key properties of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol?
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol has a molecular weight of 353.21 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-1-phenylethanol is sourced from PubChem (CID 60885645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).