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

C23H18Cl2FNO4 — CID 6637005

IUPAC(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-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]1c1ccc(OC)cc1O
InChIInChI=1S/C23H18Cl2FNO4/c1-3-13-10-11-22(24)20(29)27(15-6-4-14(26)5-7-15)21(30)23(22,25)19(13)17-9-8-16(31-2)12-18(17)28/h3-10,12,19,28H,1,11H2,2H3/t19-,22-,23+/m1/s1
InChIKeyRZRQQKMPSKXSGE-PTUXOGIPSA-N
MW462.30 g/mol
LogP4.67
Rot. Bonds4

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

(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 6637005) has the molecular formula C23H18Cl2FNO4 and a molecular weight of 462.30 g/mol. Its IUPAC name is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
PubChem CID6637005
Molecular FormulaC23H18Cl2FNO4
Molecular Weight462.30 g/mol
Exact Mass461.06
IUPAC Name(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-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]1c1ccc(OC)cc1O
InChIInChI=1S/C23H18Cl2FNO4/c1-3-13-10-11-22(24)20(29)27(15-6-4-14(26)5-7-15)21(30)23(22,25)19(13)17-9-8-16(31-2)12-18(17)28/h3-10,12,19,28H,1,11H2,2H3/t19-,22-,23+/m1/s1
InChIKeyRZRQQKMPSKXSGE-PTUXOGIPSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.67
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-hydroxy-4-phenylmethoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637041
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6636989
3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-4-methoxyphenyl)-2-methyl-4,7-dihydroisoindole-1,3-dione
CID 4532912
(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
4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 4231362
(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
(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
3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-[4-(2-hydroxyethoxy)phenyl]-4,7-dihydroisoindole-1,3-dione
CID 4120611
(3aS,4R,7aR)-2-(bromomethyl)-3a,7a-dichloro-5-ethenyl-4-(2-hydroxy-5-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione
CID 6637019
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642725
3a,7a-dichloro-4-(2-chloro-4-hydroxyphenyl)-5-ethenyl-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
CID 5069773
2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4180016

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione (CID 6637005) is (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-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-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-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]1c1ccc(OC)cc1O.
What is the InChIKey of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
The InChIKey is RZRQQKMPSKXSGE-PTUXOGIPSA-N. The full InChI is InChI=1S/C23H18Cl2FNO4/c1-3-13-10-11-22(24)20(29)27(15-6-4-14(26)5-7-15)21(30)23(22,25)19(13)17-9-8-16(31-2)12-18(17)28/h3-10,12,19,28H,1,11H2,2H3/t19-,22-,23+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione?
(3aS,4R,7aR)-3a,7a-dichloro-5-ethenyl-2-(4-fluorophenyl)-4-(2-hydroxy-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 462.30 g/mol, XLogP of 4.67, 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-4-methoxyphenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 6637005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).