6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H23Cl2F5N2O6 — CID 4290952

IUPAC6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4ccc(CO)o4)C3C2=O)cc1
InChIInChI=1S/C33H23Cl2F5N2O6/c1-2-13-3-5-14(6-4-13)41-28(44)17-9-8-16-18(20(17)29(41)45)11-32(34)30(46)42(27-25(39)23(37)22(36)24(38)26(27)40)31(47)33(32,35)21(16)19-10-7-15(12-43)48-19/h3-8,10,17-18,20-21,43H,2,9,11-12H2,1H3
InChIKeyNHXJBNKVMDRPSA-UHFFFAOYSA-N
MW709.45 g/mol
LogP5.80
Rot. Bonds5

About 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4290952) has the molecular formula C33H23Cl2F5N2O6 and a molecular weight of 709.45 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4290952
Molecular FormulaC33H23Cl2F5N2O6
Molecular Weight709.45 g/mol
Exact Mass708.09
IUPAC Name6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4ccc(CO)o4)C3C2=O)cc1
InChIInChI=1S/C33H23Cl2F5N2O6/c1-2-13-3-5-14(6-4-13)41-28(44)17-9-8-16-18(20(17)29(41)45)11-32(34)30(46)42(27-25(39)23(37)22(36)24(38)26(27)40)31(47)33(32,35)21(16)19-10-7-15(12-43)48-19/h3-8,10,17-18,20-21,43H,2,9,11-12H2,1H3
InChIKeyNHXJBNKVMDRPSA-UHFFFAOYSA-N
XLogP5.80
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647180
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647167
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6647193
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6647192
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644882
6a,9a-dichloro-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4987514
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-2-(4-ethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643058
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647125
6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5047354
6a,9a-dichloro-2-(4-ethylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3527324
6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4687795
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647055

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4290952) is 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4ccc(CO)o4)C3C2=O)cc1.
What is the InChIKey of 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is NHXJBNKVMDRPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2F5N2O6/c1-2-13-3-5-14(6-4-13)41-28(44)17-9-8-16-18(20(17)29(41)45)11-32(34)30(46)42(27-25(39)23(37)22(36)24(38)26(27)40)31(47)33(32,35)21(16)19-10-7-15(12-43)48-19/h3-8,10,17-18,20-21,43H,2,9,11-12H2,1H3.
What are the key properties of 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 709.45 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-(4-ethylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4290952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).