ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one

C22H26O6 — CID 159239031

IUPACethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(O)cc1.CCOC(=O)COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C13H16O4.C9H10O2/c1-3-16-13(15)9-17-12-6-4-11(5-7-12)8-10(2)14;1-7(10)6-8-2-4-9(11)5-3-8/h4-7H,3,8-9H2,1-2H3;2-5,11H,6H2,1H3
InChIKeyKTVKIHUULGBRNN-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.28
Rot. Bonds8

About ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one

ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one (PubChem CID 159239031) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Nameethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one
PubChem CID159239031
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Nameethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(O)cc1.CCOC(=O)COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C13H16O4.C9H10O2/c1-3-16-13(15)9-17-12-6-4-11(5-7-12)8-10(2)14;1-7(10)6-8-2-4-9(11)5-3-8/h4-7H,3,8-9H2,1-2H3;2-5,11H,6H2,1H3
InChIKeyKTVKIHUULGBRNN-UHFFFAOYSA-N
XLogP3.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
1-[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]propan-2-one
CID 115495303
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273
ethyl 2-[4-[2-(ethylamino)propyl]phenoxy]acetate
CID 115494998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one?
The IUPAC name of ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one (CID 159239031) is ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one.
What is the SMILES notation for ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one?
The canonical SMILES for ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one is CC(=O)Cc1ccc(O)cc1.CCOC(=O)COc1ccc(CC(C)=O)cc1.
What is the InChIKey of ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one?
The InChIKey is KTVKIHUULGBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C9H10O2/c1-3-16-13(15)9-17-12-6-4-11(5-7-12)8-10(2)14;1-7(10)6-8-2-4-9(11)5-3-8/h4-7H,3,8-9H2,1-2H3;2-5,11H,6H2,1H3.
What are the key properties of ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one?
ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one has a molecular weight of 386.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 159239031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).