1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone

C21H26O3 — CID 134971894

IUPAC1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone
SMILESCCCCc1cc(COC)cc(CO)c1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H26O3/c1-4-5-6-19-11-16(14-24-3)12-20(13-22)21(19)18-9-7-17(8-10-18)15(2)23/h7-12,22H,4-6,13-14H2,1-3H3
InChIKeyQMNYLMLTQSWTHV-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.54
Rot. Bonds8

About 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone

1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone (PubChem CID 134971894) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone
PubChem CID134971894
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone
SMILESCCCCc1cc(COC)cc(CO)c1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H26O3/c1-4-5-6-19-11-16(14-24-3)12-20(13-22)21(19)18-9-7-17(8-10-18)15(2)23/h7-12,22H,4-6,13-14H2,1-3H3
InChIKeyQMNYLMLTQSWTHV-UHFFFAOYSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Mls003373803
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3,5-Di-tert-butylchalcone 4'-carboxylic acid
CID 6184667
CD666
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2-(4-Ethylbenzoyl)benzoic acid
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2-(2,5-Dimethylbenzoyl)benzoic acid
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2-(2-(Methoxycarbonyl)phenyl)benzoic acid
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1,2,4-Benzenetricarboxylic acid, decyl octyl ester
CID 106287

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone (CID 134971894) is 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone is CCCCc1cc(COC)cc(CO)c1-c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone?
The InChIKey is QMNYLMLTQSWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-6-19-11-16(14-24-3)12-20(13-22)21(19)18-9-7-17(8-10-18)15(2)23/h7-12,22H,4-6,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone?
1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone has a molecular weight of 326.44 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-butyl-6-(hydroxymethyl)-4-(methoxymethyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 134971894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).