2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone

C19H22O4 — CID 123650262

IUPAC2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone
SMILESCCC(O)Cc1ccc(OCC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C19H22O4/c1-3-16(20)11-14-7-9-17(10-8-14)23-13-19(21)15-5-4-6-18(12-15)22-2/h4-10,12,16,20H,3,11,13H2,1-2H3
InChIKeyQTAYGHOQBUIYSJ-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.27
Rot. Bonds8

About 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone

2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone (PubChem CID 123650262) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone
PubChem CID123650262
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone
SMILESCCC(O)Cc1ccc(OCC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C19H22O4/c1-3-16(20)11-14-7-9-17(10-8-14)23-13-19(21)15-5-4-6-18(12-15)22-2/h4-10,12,16,20H,3,11,13H2,1-2H3
InChIKeyQTAYGHOQBUIYSJ-UHFFFAOYSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45376783
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid
CID 118907133
4-hydroxy-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90835967
1-(6-methoxynaphthalen-2-yl)butan-2-ol
CID 67660924
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
N-[(2S)-2-hydroxy-3-phenylpropyl]-3-methoxy-N-methylbenzamide
CID 125143767
1-(4-ethoxyphenyl)butan-2-ol
CID 82161585
2-(4-chlorophenoxy)-1-(3-ethoxyphenyl)ethanone
CID 105122407
(2S)-2-[(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 66571981
2-(2-bromophenoxy)-1-(3-methoxyphenyl)ethanone
CID 60623809

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone (CID 123650262) is 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone is CCC(O)Cc1ccc(OCC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone?
The InChIKey is QTAYGHOQBUIYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-16(20)11-14-7-9-17(10-8-14)23-13-19(21)15-5-4-6-18(12-15)22-2/h4-10,12,16,20H,3,11,13H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone?
2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone has a molecular weight of 314.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 123650262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).