ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate

C21H22O6 — CID 67780245

IUPACethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2cccc(CC(O)C(=O)OCC)c2)cc1
InChIInChI=1S/C21H22O6/c1-3-26-20(24)16-10-8-15(9-11-16)19(23)17-7-5-6-14(12-17)13-18(22)21(25)27-4-2/h5-12,18,22H,3-4,13H2,1-2H3
InChIKeyXJNZPGUJDVCQGE-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.56
Rot. Bonds8

About ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate

ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate (PubChem CID 67780245) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate
PubChem CID67780245
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Nameethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2cccc(CC(O)C(=O)OCC)c2)cc1
InChIInChI=1S/C21H22O6/c1-3-26-20(24)16-10-8-15(9-11-16)19(23)17-7-5-6-14(12-17)13-18(22)21(25)27-4-2/h5-12,18,22H,3-4,13H2,1-2H3
InChIKeyXJNZPGUJDVCQGE-UHFFFAOYSA-N
XLogP2.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
diphenylmethanone;ethyl 3-amino-2-hydroxypropanoate
CID 174970352
(4-aminophenyl)-(3-ethylphenyl)methanone
CID 116548793
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate?
The IUPAC name of ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate (CID 67780245) is ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate?
The canonical SMILES for ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate is CCOC(=O)c1ccc(C(=O)c2cccc(CC(O)C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate?
The InChIKey is XJNZPGUJDVCQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-3-26-20(24)16-10-8-15(9-11-16)19(23)17-7-5-6-14(12-17)13-18(22)21(25)27-4-2/h5-12,18,22H,3-4,13H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate?
ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate has a molecular weight of 370.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-ethoxy-2-hydroxy-3-oxopropyl)benzoyl]benzoate is sourced from PubChem (CID 67780245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).