tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate

C64H60Cl16N4O20 — CID 170920438

IUPACtetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate
SMILESCC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/4C14H11Cl4NO4.2C4H8O2/c4*1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15;2*1-3-6-4(2)5/h4*10H,1-3H3,(H,22,23);2*3H2,1-2H3
InChIKeyGHXVQTAJYHFMCB-UHFFFAOYSA-N
MW1772.44 g/mol
LogP18.72
Rot. Bonds10

About tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate

tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate (PubChem CID 170920438) has the molecular formula C64H60Cl16N4O20 and a molecular weight of 1772.44 g/mol. Its IUPAC name is tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate.

Molecular Properties

Compound Nametetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate
PubChem CID170920438
Molecular FormulaC64H60Cl16N4O20
Molecular Weight1772.44 g/mol
Exact Mass1763.88
IUPAC Nametetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate
SMILESCC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/4C14H11Cl4NO4.2C4H8O2/c4*1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15;2*1-3-6-4(2)5/h4*10H,1-3H3,(H,22,23);2*3H2,1-2H3
InChIKeyGHXVQTAJYHFMCB-UHFFFAOYSA-N
XLogP18.72
TPSA351.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.44
LogP ≤ 518.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis((2S)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);bis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 135850234
tetrakis((2R)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoic acid);ethyl acetate;bis(rhodium)
CID 91866937
(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 1179743
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanoate);ethyl acetate;bis(rhodium(2+))
CID 44630527
(2S)-2-(1,3-dioxo-4,7-diphenylisoindol-2-yl)-3,3-dimethylbutanoic acid
CID 138968830
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 173321498
chloroform;ethyl acetate
CID 22063688
acetic acid;chloroform;ethyl acetate;methanol
CID 21192387
2-chlorobutanoic acid;ethyl acetate
CID 161175500
benzene;chloroform;ethyl acetate;tetrachloromethane
CID 161411340
acetic acid;ethyl acetate;propan-2-ol
CID 23298224

Frequently Asked Questions

What is the IUPAC name of tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate?
The IUPAC name of tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate (CID 170920438) is tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate.
What is the SMILES notation for tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate?
The canonical SMILES for tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate is CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CC(C)(C)C(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate?
The InChIKey is GHXVQTAJYHFMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H11Cl4NO4.2C4H8O2/c4*1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15;2*1-3-6-4(2)5/h4*10H,1-3H3,(H,22,23);2*3H2,1-2H3.
What are the key properties of tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate?
tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate has a molecular weight of 1772.44 g/mol, XLogP of 18.72, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid);ethyl acetate is sourced from PubChem (CID 170920438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).