3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one

C23H28O4 — CID 118964967

IUPAC3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one
SMILESCCc1cc(-c2ccc(C)c(OC)c2OC(C)(C)C(C)=O)ccc1C(C)=O
InChIInChI=1S/C23H28O4/c1-8-17-13-18(10-12-19(17)15(3)24)20-11-9-14(2)21(26-7)22(20)27-23(5,6)16(4)25/h9-13H,8H2,1-7H3
InChIKeyMSRZBCRLMIXLDS-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.18
Rot. Bonds7

About 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one

3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one (PubChem CID 118964967) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one
PubChem CID118964967
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one
SMILESCCc1cc(-c2ccc(C)c(OC)c2OC(C)(C)C(C)=O)ccc1C(C)=O
InChIInChI=1S/C23H28O4/c1-8-17-13-18(10-12-19(17)15(3)24)20-11-9-14(2)21(26-7)22(20)27-23(5,6)16(4)25/h9-13H,8H2,1-7H3
InChIKeyMSRZBCRLMIXLDS-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate
CID 118965001
cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate
CID 118964999
1-(3-methoxy-5,8-dimethylnaphthalen-2-yl)ethanone
CID 11333653
5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one
CID 70170728
(4-acetyl-3-ethylphenyl) hypofluorite
CID 153392017
2,5-bis[3-ethyl-4-(4-methylnaphthalen-1-yl)phenyl]thiophene
CID 143851017
2-(dimethylamino)-1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutan-1-one
CID 103432971
1-[4-(2-methoxy-3,6-dimethylphenyl)phenyl]ethanone
CID 58201253
1-[2,3-bis(2-methoxyethoxy)-4-methylphenyl]ethanone
CID 123152359
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
1-(2-ethyl-4-hydroxy-3-methoxyphenyl)ethanone
CID 147717249
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one (CID 118964967) is 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one is CCc1cc(-c2ccc(C)c(OC)c2OC(C)(C)C(C)=O)ccc1C(C)=O.
What is the InChIKey of 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one?
The InChIKey is MSRZBCRLMIXLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-8-17-13-18(10-12-19(17)15(3)24)20-11-9-14(2)21(26-7)22(20)27-23(5,6)16(4)25/h9-13H,8H2,1-7H3.
What are the key properties of 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one?
3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one has a molecular weight of 368.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 118964967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).