3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione

C22Cl10F6N2O4 — CID 139812409

IUPAC3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)N1c1c(F)c(F)c(-c2c(F)c(F)c(N3C(=O)C(Cl)=C(Cl)C3=O)c(F)c2C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C22Cl10F6N2O4/c23-5-6(24)18(42)39(17(5)41)15-11(35)3(21(27,28)29)1(9(33)13(15)37)2-4(22(30,31)32)12(36)16(14(38)10(2)34)40-19(43)7(25)8(26)20(40)44
InChIKeyMNORGIYFEMRLFV-UHFFFAOYSA-N
MW824.77 g/mol
LogP8.97
Rot. Bonds3

About 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione

3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 139812409) has the molecular formula C22Cl10F6N2O4 and a molecular weight of 824.77 g/mol. Its IUPAC name is 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione
PubChem CID139812409
Molecular FormulaC22Cl10F6N2O4
Molecular Weight824.77 g/mol
Exact Mass819.66
IUPAC Name3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)N1c1c(F)c(F)c(-c2c(F)c(F)c(N3C(=O)C(Cl)=C(Cl)C3=O)c(F)c2C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C22Cl10F6N2O4/c23-5-6(24)18(42)39(17(5)41)15-11(35)3(21(27,28)29)1(9(33)13(15)37)2-4(22(30,31)32)12(36)16(14(38)10(2)34)40-19(43)7(25)8(26)20(40)44
InChIKeyMNORGIYFEMRLFV-UHFFFAOYSA-N
XLogP8.97
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.77
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-diamino-1-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]pyrrole-2,5-dione
CID 90392802
4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline
CID 141003786
4,5,7-trichloro-2-methyl-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4,6,7-trichloro-2-(3-chloro-2,4,6-trifluoro-5-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
CID 20820480
6,13-dichloro-2,3,9,10-tetrafluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592251
3,4-dichloro-1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
CID 725181
4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid
CID 167333138
1-[dichloro(fluoro)methyl]-2,3,4,5,6-pentafluorobenzene
CID 13416590
2-(2,3,5,6-tetrafluorophenyl)isoindole-1,3-dione
CID 168516039
3-chloro-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583072
2-(3,5-difluorophenyl)-4,5,6,7-tetrafluoroisoindole-1,3-dione
CID 27101385
1-(4-bromophenyl)-3-chloro-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580868
1-chloro-3,4-difluoro-2-(trichloromethyl)-5-(trifluoromethyl)benzene
CID 44717491

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione (CID 139812409) is 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione is O=C1C(Cl)=C(Cl)C(=O)N1c1c(F)c(F)c(-c2c(F)c(F)c(N3C(=O)C(Cl)=C(Cl)C3=O)c(F)c2C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c1F.
What is the InChIKey of 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is MNORGIYFEMRLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22Cl10F6N2O4/c23-5-6(24)18(42)39(17(5)41)15-11(35)3(21(27,28)29)1(9(33)13(15)37)2-4(22(30,31)32)12(36)16(14(38)10(2)34)40-19(43)7(25)8(26)20(40)44.
What are the key properties of 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione?
3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 824.77 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 139812409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).