1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone

C21H26O3 — CID 144776955

IUPAC1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone
SMILESCOc1cc(OCc2ccc(C(C)(C)C)cc2C)cc(C(C)=O)c1
InChIInChI=1S/C21H26O3/c1-14-9-18(21(3,4)5)8-7-16(14)13-24-20-11-17(15(2)22)10-19(12-20)23-6/h7-12H,13H2,1-6H3
InChIKeyOXMICPPDKJCOKM-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.08
Rot. Bonds5

About 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone

1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone (PubChem CID 144776955) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone
PubChem CID144776955
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone
SMILESCOc1cc(OCc2ccc(C(C)(C)C)cc2C)cc(C(C)=O)c1
InChIInChI=1S/C21H26O3/c1-14-9-18(21(3,4)5)8-7-16(14)13-24-20-11-17(15(2)22)10-19(12-20)23-6/h7-12H,13H2,1-6H3
InChIKeyOXMICPPDKJCOKM-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
1-[5-[(4-tert-butyl-2-methylphenyl)methyl]-3-pyridinyl]ethanone
CID 129061264
ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
CID 145053959
3-tert-butyl-5-[(2,4-dimethylphenyl)methoxy]phenol
CID 123661377
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine
CID 142213590
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone (CID 144776955) is 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone is COc1cc(OCc2ccc(C(C)(C)C)cc2C)cc(C(C)=O)c1.
What is the InChIKey of 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone?
The InChIKey is OXMICPPDKJCOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-14-9-18(21(3,4)5)8-7-16(14)13-24-20-11-17(15(2)22)10-19(12-20)23-6/h7-12H,13H2,1-6H3.
What are the key properties of 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone?
1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone has a molecular weight of 326.44 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone is sourced from PubChem (CID 144776955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).