1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one

C21H26O3 — CID 20820595

IUPAC1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one
SMILESCCCCc1ccc(OCC(=O)C(C)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-4-5-6-18-9-13-19(14-10-18)23-15-21(22)17(3)24-20-11-7-16(2)8-12-20/h7-14,17H,4-6,15H2,1-3H3
InChIKeySABARNXUEINXRR-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.75
Rot. Bonds9

About 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one

1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one (PubChem CID 20820595) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one
PubChem CID20820595
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one
SMILESCCCCc1ccc(OCC(=O)C(C)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-4-5-6-18-9-13-19(14-10-18)23-15-21(22)17(3)24-20-11-7-16(2)8-12-20/h7-14,17H,4-6,15H2,1-3H3
InChIKeySABARNXUEINXRR-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylphenoxy)-3-methylbutan-2-one
CID 115492859
2-(4-octylphenoxy)propanoic acid
CID 158773320
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190
3-(4-butylphenoxy)butan-2-ol
CID 115492969
(2S)-N-(4-butoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 8757338
2-(4-octylphenoxy)acetic acid
CID 27145
tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate
CID 131725059
2-(4-butylphenoxy)-1-cyclopropylethanone
CID 115492850
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
2-(4-methylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43911022
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
2-(4-nonylphenoxy)acetamide
CID 54388059

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one?
The IUPAC name of 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one (CID 20820595) is 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one?
The canonical SMILES for 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one is CCCCc1ccc(OCC(=O)C(C)Oc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one?
The InChIKey is SABARNXUEINXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-6-18-9-13-19(14-10-18)23-15-21(22)17(3)24-20-11-7-16(2)8-12-20/h7-14,17H,4-6,15H2,1-3H3.
What are the key properties of 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one?
1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one has a molecular weight of 326.44 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one is sourced from PubChem (CID 20820595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).