cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate

C25H30O5 — CID 118964999

IUPACcyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate
SMILESCCOc1c(C)ccc(-c2ccc(C(C)=O)c(CC)c2)c1OCC(=O)OCC1CC1
InChIInChI=1S/C25H30O5/c1-5-19-13-20(10-12-21(19)17(4)26)22-11-7-16(3)24(28-6-2)25(22)30-15-23(27)29-14-18-8-9-18/h7,10-13,18H,5-6,8-9,14-15H2,1-4H3
InChIKeyJSCYBUUOBMSRAK-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.16
Rot. Bonds10

About cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate

cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate (PubChem CID 118964999) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate
PubChem CID118964999
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Namecyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate
SMILESCCOc1c(C)ccc(-c2ccc(C(C)=O)c(CC)c2)c1OCC(=O)OCC1CC1
InChIInChI=1S/C25H30O5/c1-5-19-13-20(10-12-21(19)17(4)26)22-11-7-16(3)24(28-6-2)25(22)30-15-23(27)29-14-18-8-9-18/h7,10-13,18H,5-6,8-9,14-15H2,1-4H3
InChIKeyJSCYBUUOBMSRAK-UHFFFAOYSA-N
XLogP5.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(4-acetyl-3-ethylphenyl)-2-methoxy-3-methylphenoxy]ethyl oxane-4-carboxylate
CID 118965001
cyclopropylmethyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]acetate
CID 67467744
cyclopropylmethyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]acetate
CID 67463796
ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
CID 117442405
1-(2-ethoxy-3-methylphenyl)ethanone
CID 82074964
1-[2-(3,4-diethoxyphenyl)phenyl]ethanone
CID 61025839
ethyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate
CID 67464918
1-[4-(4-ethoxyphenyl)-2-methylphenyl]ethanone
CID 20716256
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-2-methyl-4-(3-methylphenyl)phenoxy]acetate
CID 175709429
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
3-acetyl-2-ethoxy-6-ethylbenzonitrile
CID 171031000

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate?
The IUPAC name of cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate (CID 118964999) is cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate.
What is the SMILES notation for cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate?
The canonical SMILES for cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate is CCOc1c(C)ccc(-c2ccc(C(C)=O)c(CC)c2)c1OCC(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate?
The InChIKey is JSCYBUUOBMSRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-5-19-13-20(10-12-21(19)17(4)26)22-11-7-16(3)24(28-6-2)25(22)30-15-23(27)29-14-18-8-9-18/h7,10-13,18H,5-6,8-9,14-15H2,1-4H3.
What are the key properties of cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate?
cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate has a molecular weight of 410.51 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[6-(4-acetyl-3-ethylphenyl)-2-ethoxy-3-methylphenoxy]acetate is sourced from PubChem (CID 118964999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).