2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid

C44H46O10 — CID 91387024

IUPAC2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid
SMILESCCOC(=O)C(C(=O)OCC)(C(CC(=O)c1ccc(CC)cc1)c1ccccc1)C(C(=O)O)(C(=O)O)C(CC(=O)c1ccc(CC)cc1)c1ccccc1
InChIInChI=1S/C44H46O10/c1-5-29-19-23-33(24-20-29)37(45)27-35(31-15-11-9-12-16-31)43(39(47)48,40(49)50)44(41(51)53-7-3,42(52)54-8-4)36(32-17-13-10-14-18-32)28-38(46)34-25-21-30(6-2)22-26-34/h9-26,35-36H,5-8,27-28H2,1-4H3,(H,47,48)(H,49,50)
InChIKeyOBFBERLKJFQJLO-UHFFFAOYSA-N
MW734.84 g/mol
LogP7.49
Rot. Bonds19

About 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid

2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid (PubChem CID 91387024) has the molecular formula C44H46O10 and a molecular weight of 734.84 g/mol. Its IUPAC name is 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid
PubChem CID91387024
Molecular FormulaC44H46O10
Molecular Weight734.84 g/mol
Exact Mass734.31
IUPAC Name2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid
SMILESCCOC(=O)C(C(=O)OCC)(C(CC(=O)c1ccc(CC)cc1)c1ccccc1)C(C(=O)O)(C(=O)O)C(CC(=O)c1ccc(CC)cc1)c1ccccc1
InChIInChI=1S/C44H46O10/c1-5-29-19-23-33(24-20-29)37(45)27-35(31-15-11-9-12-16-31)43(39(47)48,40(49)50)44(41(51)53-7-3,42(52)54-8-4)36(32-17-13-10-14-18-32)28-38(46)34-25-21-30(6-2)22-26-34/h9-26,35-36H,5-8,27-28H2,1-4H3,(H,47,48)(H,49,50)
InChIKeyOBFBERLKJFQJLO-UHFFFAOYSA-N
XLogP7.49
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[benzoyl-[hydroxy(phenyl)-λ3-iodanyl]amino]-2-(3-oxo-1,3-diphenylpropyl)propanedioate
CID 134943135
diethyl 2-benzamido-2-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063988
2-[3-(4-chlorophenyl)-1-methoxy-2-methoxycarbonyl-1,5-dioxo-5-[4-(trifluoromethyl)phenyl]pentan-2-yl]-2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
CID 90963569
4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727213
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate
CID 102313107
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
CID 10549831
[2-(4-ethylphenyl)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191528
(4-ethylphenyl) 2,2-diphenylacetate
CID 1226572
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
CID 7728242

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The IUPAC name of 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid (CID 91387024) is 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid.
What is the SMILES notation for 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The canonical SMILES for 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid is CCOC(=O)C(C(=O)OCC)(C(CC(=O)c1ccc(CC)cc1)c1ccccc1)C(C(=O)O)(C(=O)O)C(CC(=O)c1ccc(CC)cc1)c1ccccc1.
What is the InChIKey of 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The InChIKey is OBFBERLKJFQJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O10/c1-5-29-19-23-33(24-20-29)37(45)27-35(31-15-11-9-12-16-31)43(39(47)48,40(49)50)44(41(51)53-7-3,42(52)54-8-4)36(32-17-13-10-14-18-32)28-38(46)34-25-21-30(6-2)22-26-34/h9-26,35-36H,5-8,27-28H2,1-4H3,(H,47,48)(H,49,50).
What are the key properties of 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid has a molecular weight of 734.84 g/mol, XLogP of 7.49, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid is sourced from PubChem (CID 91387024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).