ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate

C19H20O5 — CID 171898395

IUPACethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H20O5/c1-2-24-17(21)12-16(20)19(23)15-11-7-6-10-14(15)18(22)13-8-4-3-5-9-13/h3-11,16,19-20,23H,2,12H2,1H3
InChIKeyQZBWAPFRODWTLL-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.27
Rot. Bonds7

About ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate

ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171898395) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
PubChem CID171898395
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Nameethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H20O5/c1-2-24-17(21)12-16(20)19(23)15-11-7-6-10-14(15)18(22)13-8-4-3-5-9-13/h3-11,16,19-20,23H,2,12H2,1H3
InChIKeyQZBWAPFRODWTLL-UHFFFAOYSA-N
XLogP2.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
CID 171878688
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
phenyl-[2-(1,2,3-trihydroxypropyl)phenyl]methanone
CID 170818848
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate (CID 171898395) is ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is QZBWAPFRODWTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-2-24-17(21)12-16(20)19(23)15-11-7-6-10-14(15)18(22)13-8-4-3-5-9-13/h3-11,16,19-20,23H,2,12H2,1H3.
What are the key properties of ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 328.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).