4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one

C21H26O3 — CID 153375370

IUPAC4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one
SMILESCC(=O)CC(C)(C)Oc1ccc(OCCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-16-5-7-18(8-6-16)13-14-23-19-9-11-20(12-10-19)24-21(3,4)15-17(2)22/h5-12H,13-15H2,1-4H3
InChIKeyVVNUPOBPNOLDPQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.75
Rot. Bonds8

About 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one

4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one (PubChem CID 153375370) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one
PubChem CID153375370
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one
SMILESCC(=O)CC(C)(C)Oc1ccc(OCCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-16-5-7-18(8-6-16)13-14-23-19-9-11-20(12-10-19)24-21(3,4)15-17(2)22/h5-12H,13-15H2,1-4H3
InChIKeyVVNUPOBPNOLDPQ-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

4-methyl-4-[4-[2-(4-methylphenyl)acetyl]phenoxy]pentan-2-one
CID 153375381
N-[4-[2-(4-methylphenyl)ethoxy]phenyl]acetamide
CID 13017655
1-(bromomethyl)-4-[2-(4-methylphenyl)ethoxy]benzene
CID 59435282
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
N-tert-butyl-3-methyl-3-(4-methylphenoxy)butanamide
CID 165032622
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
4-[2-(4-methylphenoxy)ethyl]pyridine
CID 64763978
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
1-methyl-4-[2-[4-[2-[2-[4-[2-(4-methylphenyl)ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]benzene
CID 139518655
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182
N-(4-methylphenyl)-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54824064
2-[4-[2-[4-(2-carboxy-2-hydroxyethyl)phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 141111717

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one?
The IUPAC name of 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one (CID 153375370) is 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one.
What is the SMILES notation for 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one?
The canonical SMILES for 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one is CC(=O)CC(C)(C)Oc1ccc(OCCc2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one?
The InChIKey is VVNUPOBPNOLDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-16-5-7-18(8-6-16)13-14-23-19-9-11-20(12-10-19)24-21(3,4)15-17(2)22/h5-12H,13-15H2,1-4H3.
What are the key properties of 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one?
4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one has a molecular weight of 326.44 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one is sourced from PubChem (CID 153375370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).