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

C40H30Cl2F6O10 — CID 90963569

IUPAC2-[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
SMILESCOC(=O)C(C(=O)OC)(C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1)C(C(=O)O)(C(=O)O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C40H30Cl2F6O10/c1-57-35(55)38(36(56)58-2,30(22-9-17-28(42)18-10-22)20-32(50)24-5-13-26(14-6-24)40(46,47)48)37(33(51)52,34(53)54)29(21-7-15-27(41)16-8-21)19-31(49)23-3-11-25(12-4-23)39(43,44)45/h3-18,29-30H,19-20H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyABMVBYYURJCVDP-UHFFFAOYSA-N
MW855.56 g/mol
LogP8.93
Rot. Bonds15

About 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

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 (PubChem CID 90963569) has the molecular formula C40H30Cl2F6O10 and a molecular weight of 855.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID90963569
Molecular FormulaC40H30Cl2F6O10
Molecular Weight855.56 g/mol
Exact Mass854.11
IUPAC Name2-[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
SMILESCOC(=O)C(C(=O)OC)(C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1)C(C(=O)O)(C(=O)O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C40H30Cl2F6O10/c1-57-35(55)38(36(56)58-2,30(22-9-17-28(42)18-10-22)20-32(50)24-5-13-26(14-6-24)40(46,47)48)37(33(51)52,34(53)54)29(21-7-15-27(41)16-8-21)19-31(49)23-3-11-25(12-4-23)39(43,44)45/h3-18,29-30H,19-20H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyABMVBYYURJCVDP-UHFFFAOYSA-N
XLogP8.93
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.56
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 66759480
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
2-chloro-1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 88827170
1-(4-chlorophenyl)-2-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 118130022
dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate
CID 101192574
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
2-[1-(3-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]sulfanylacetic acid
CID 24801664
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C(=O)OC)(C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1)C(C(=O)O)(C(=O)O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is ABMVBYYURJCVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl2F6O10/c1-57-35(55)38(36(56)58-2,30(22-9-17-28(42)18-10-22)20-32(50)24-5-13-26(14-6-24)40(46,47)48)37(33(51)52,34(53)54)29(21-7-15-27(41)16-8-21)19-31(49)23-3-11-25(12-4-23)39(43,44)45/h3-18,29-30H,19-20H2,1-2H3,(H,51,52)(H,53,54).
What are the key properties of 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?
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 has a molecular weight of 855.56 g/mol, XLogP of 8.93, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90963569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).