(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione

C23H15Cl2F4NO4 — CID 6637033

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)[C@@]2(Cl)[C@H]1c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C23H15Cl2F4NO4/c1-2-12-9-10-21(24)19(32)30(14-5-3-13(26)4-6-14)20(33)22(21,25)18(12)16-11-15(7-8-17(16)31)34-23(27,28)29/h2-9,11,18,31H,1,10H2/t18-,21-,22+/m1/s1
InChIKeyJTCFISXZKRULIJ-QIJUGHKUSA-N
MW516.27 g/mol
LogP5.56
Rot. Bonds4

About (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637033) has the molecular formula C23H15Cl2F4NO4 and a molecular weight of 516.27 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
PubChem CID6637033
Molecular FormulaC23H15Cl2F4NO4
Molecular Weight516.27 g/mol
Exact Mass515.03
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)[C@@]2(Cl)[C@H]1c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C23H15Cl2F4NO4/c1-2-12-9-10-21(24)19(32)30(14-5-3-13(26)4-6-14)20(33)22(21,25)18(12)16-11-15(7-8-17(16)31)34-23(27,28)29/h2-9,11,18,31H,1,10H2/t18-,21-,22+/m1/s1
InChIKeyJTCFISXZKRULIJ-QIJUGHKUSA-N
XLogP5.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.27
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637005
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637073
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637089
6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4599182
4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4231362
3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 4120611
6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3452524
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 6643783
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637019
3a,7a-dichloro-5-ethenyl-4-(4-hydroxynaphthalen-1-yl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4141625

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione (CID 6637033) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione is C=CC1=CC[C@@]2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)[C@@]2(Cl)[C@H]1c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
The InChIKey is JTCFISXZKRULIJ-QIJUGHKUSA-N. The full InChI is InChI=1S/C23H15Cl2F4NO4/c1-2-12-9-10-21(24)19(32)30(14-5-3-13(26)4-6-14)20(33)22(21,25)18(12)16-11-15(7-8-17(16)31)34-23(27,28)29/h2-9,11,18,31H,1,10H2/t18-,21-,22+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione has a molecular weight of 516.27 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).