ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate

C20H22O4 — CID 3057753

IUPACethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C20H22O4/c1-5-23-20(22)15(4)24-18-8-6-7-17(14(18)3)19(21)16-11-9-13(2)10-12-16/h6-12,15H,5H2,1-4H3
InChIKeySRHSNOYWTBMYHV-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.86
Rot. Bonds6

About ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate

ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate (PubChem CID 3057753) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate
PubChem CID3057753
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Nameethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C20H22O4/c1-5-23-20(22)15(4)24-18-8-6-7-17(14(18)3)19(21)16-11-9-13(2)10-12-16/h6-12,15H,5H2,1-4H3
InChIKeySRHSNOYWTBMYHV-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate (CID 3057753) is ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate is CCOC(=O)C(C)Oc1cccc(C(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate?
The InChIKey is SRHSNOYWTBMYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-5-23-20(22)15(4)24-18-8-6-7-17(14(18)3)19(21)16-11-9-13(2)10-12-16/h6-12,15H,5H2,1-4H3.
What are the key properties of ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate?
ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate has a molecular weight of 326.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-(4-methylbenzoyl)phenoxy]propanoate is sourced from PubChem (CID 3057753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).