1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one

C21H26O2 — CID 159594220

IUPAC1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(COc2ccc(C)cc2CC(C)C)cc1
InChIInChI=1S/C21H26O2/c1-5-20(22)18-9-7-17(8-10-18)14-23-21-11-6-16(4)13-19(21)12-15(2)3/h6-11,13,15H,5,12,14H2,1-4H3
InChIKeyOAIBZOOHWPIJIF-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.37
Rot. Bonds7

About 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one

1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one (PubChem CID 159594220) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one
PubChem CID159594220
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(COc2ccc(C)cc2CC(C)C)cc1
InChIInChI=1S/C21H26O2/c1-5-20(22)18-9-7-17(8-10-18)14-23-21-11-6-16(4)13-19(21)12-15(2)3/h6-11,13,15H,5,12,14H2,1-4H3
InChIKeyOAIBZOOHWPIJIF-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one with MolForge

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Related Compounds

1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propan-1-one
CID 83950881
1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63325862
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
N-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63486234
2-(bromomethyl)-4-methyl-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63535406
4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 18914203
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072
ethyl 2-[2-(2-aminopropyl)-4-methylphenoxy]acetate
CID 63326114
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one (CID 159594220) is 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one is CCC(=O)c1ccc(COc2ccc(C)cc2CC(C)C)cc1.
What is the InChIKey of 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one?
The InChIKey is OAIBZOOHWPIJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-20(22)18-9-7-17(8-10-18)14-23-21-11-6-16(4)13-19(21)12-15(2)3/h6-11,13,15H,5,12,14H2,1-4H3.
What are the key properties of 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one?
1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one has a molecular weight of 310.44 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one is sourced from PubChem (CID 159594220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).