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

C24H20Cl2FNO3 — CID 6637073

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-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(C)c(O)c(C)c1
InChIInChI=1S/C24H20Cl2FNO3/c1-4-15-9-10-23(25)21(30)28(18-7-5-17(27)6-8-18)22(31)24(23,26)19(15)16-11-13(2)20(29)14(3)12-16/h4-9,11-12,19,29H,1,10H2,2-3H3/t19-,23-,24+/m1/s1
InChIKeyOYUNJASUSCSXKI-FOVJLYNBSA-N
MW460.33 g/mol
LogP5.28
Rot. Bonds3

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

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637073) has the molecular formula C24H20Cl2FNO3 and a molecular weight of 460.33 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID6637073
Molecular FormulaC24H20Cl2FNO3
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-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(C)c(O)c(C)c1
InChIInChI=1S/C24H20Cl2FNO3/c1-4-15-9-10-23(25)21(30)28(18-7-5-17(27)6-8-18)22(31)24(23,26)19(15)16-11-13(2)20(29)14(3)12-16/h4-9,11-12,19,29H,1,10H2,2-3H3/t19-,23-,24+/m1/s1
InChIKeyOYUNJASUSCSXKI-FOVJLYNBSA-N
XLogP5.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (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) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-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(C)c(O)c(C)c1.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is OYUNJASUSCSXKI-FOVJLYNBSA-N. The full InChI is InChI=1S/C24H20Cl2FNO3/c1-4-15-9-10-23(25)21(30)28(18-7-5-17(27)6-8-18)22(31)24(23,26)19(15)16-11-13(2)20(29)14(3)12-16/h4-9,11-12,19,29H,1,10H2,2-3H3/t19-,23-,24+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 460.33 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethylphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).