ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate

C20H22O8 — CID 98056291

IUPACethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)C(=O)c1ccc(C(=O)[C@@H](C(C)=O)C(=O)OCC)cc1
InChIInChI=1S/C20H22O8/c1-5-27-19(25)15(11(3)21)17(23)13-7-9-14(10-8-13)18(24)16(12(4)22)20(26)28-6-2/h7-10,15-16H,5-6H2,1-4H3/t15-,16-/m1/s1
InChIKeyODEIZVBXGCUDJK-HZPDHXFCSA-N
MW390.39 g/mol
LogP1.59
Rot. Bonds10

About ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate

ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate (PubChem CID 98056291) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
PubChem CID98056291
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Nameethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)C(=O)c1ccc(C(=O)[C@@H](C(C)=O)C(=O)OCC)cc1
InChIInChI=1S/C20H22O8/c1-5-27-19(25)15(11(3)21)17(23)13-7-9-14(10-8-13)18(24)16(12(4)22)20(26)28-6-2/h7-10,15-16H,5-6H2,1-4H3/t15-,16-/m1/s1
InChIKeyODEIZVBXGCUDJK-HZPDHXFCSA-N
XLogP1.59
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
CID 98099859
methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
CID 98079477
ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
CID 15467418
3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
CID 70600164
ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate
CID 137103737
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
ethyl 2-(5-bromopyridine-2-carbonyl)-3-oxobutanoate
CID 155009705

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate (CID 98056291) is ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate is CCOC(=O)[C@H](C(C)=O)C(=O)c1ccc(C(=O)[C@@H](C(C)=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
The InChIKey is ODEIZVBXGCUDJK-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22O8/c1-5-27-19(25)15(11(3)21)17(23)13-7-9-14(10-8-13)18(24)16(12(4)22)20(26)28-6-2/h7-10,15-16H,5-6H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate has a molecular weight of 390.39 g/mol, XLogP of 1.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate is sourced from PubChem (CID 98056291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).