1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone

C36H40O4 — CID 158467095

IUPAC1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone
SMILESCCc1ccc(Oc2cc(C)c(C(C)=O)c(C)c2)cc1.CCc1ccc(Oc2cc(C)c(C(C)=O)c(C)c2)cc1
InChIInChI=1S/2C18H20O2/c2*1-5-15-6-8-16(9-7-15)20-17-10-12(2)18(14(4)19)13(3)11-17/h2*6-11H,5H2,1-4H3
InChIKeyHFWSTFIQJJJHFE-UHFFFAOYSA-N
MW536.71 g/mol
LogP9.72
Rot. Bonds8

About 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone

1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 158467095) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone
PubChem CID158467095
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Name1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone
SMILESCCc1ccc(Oc2cc(C)c(C(C)=O)c(C)c2)cc1.CCc1ccc(Oc2cc(C)c(C(C)=O)c(C)c2)cc1
InChIInChI=1S/2C18H20O2/c2*1-5-15-6-8-16(9-7-15)20-17-10-12(2)18(14(4)19)13(3)11-17/h2*6-11H,5H2,1-4H3
InChIKeyHFWSTFIQJJJHFE-UHFFFAOYSA-N
XLogP9.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-dimethyl-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 67387269
4-(4-ethylphenoxy)-2-methylaniline
CID 26190351
4-(4-ethylphenoxy)-2-methylbenzaldehyde
CID 63534458
2-bromo-2-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]acetaldehyde
CID 87392232
1-(4-ethylphenoxy)-3-fluoro-5-methylbenzene
CID 170963415
1,3-bis(4-ethylphenoxy)benzene
CID 145452264
4-(4-ethylphenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277675
2-chloro-5-(4-ethylphenoxy)-3-methylpyridine
CID 82225211
1-ethyl-4-(3-methylphenoxy)benzene
CID 54200256
1-ethyl-4-(4-iodophenoxy)benzene
CID 118066756
1-(4-ethylphenoxy)propan-2-one
CID 21325379
(4-ethylphenyl) 3,3-bis(4-ethylphenyl)-2-methylprop-2-enoate;stannane
CID 173416836

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone (CID 158467095) is 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone is CCc1ccc(Oc2cc(C)c(C(C)=O)c(C)c2)cc1.CCc1ccc(Oc2cc(C)c(C(C)=O)c(C)c2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is HFWSTFIQJJJHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20O2/c2*1-5-15-6-8-16(9-7-15)20-17-10-12(2)18(14(4)19)13(3)11-17/h2*6-11H,5H2,1-4H3.
What are the key properties of 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone?
1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 536.71 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 158467095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).