(3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

C30H24Br2Cl2N2O5 — CID 6637337

IUPAC(3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]1c1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C30H24Br2Cl2N2O5/c1-4-15-5-11-20-28(38)36(35-22-12-8-17(33)13-21(22)34)29(39)30(20,16-6-9-18(40-2)10-7-16)24(15)19-14-23(41-3)27(37)26(32)25(19)31/h4-10,12-14,20,24,35,37H,1,11H2,2-3H3/t20-,24+,30+/m0/s1
InChIKeyQVTLAZVSUUTFFE-HOZBAXTGSA-N
MW723.24 g/mol
LogP7.79
Rot. Bonds7

About (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637337) has the molecular formula C30H24Br2Cl2N2O5 and a molecular weight of 723.24 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID6637337
Molecular FormulaC30H24Br2Cl2N2O5
Molecular Weight723.24 g/mol
Exact Mass719.94
IUPAC Name(3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CC[C@H]2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]1c1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C30H24Br2Cl2N2O5/c1-4-15-5-11-20-28(38)36(35-22-12-8-17(33)13-21(22)34)29(39)30(20,16-6-9-18(40-2)10-7-16)24(15)19-14-23(41-3)27(37)26(32)25(19)31/h4-10,12-14,20,24,35,37H,1,11H2,2-3H3/t20-,24+,30+/m0/s1
InChIKeyQVTLAZVSUUTFFE-HOZBAXTGSA-N
XLogP7.79
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.24
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione with MolForge

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Related Compounds

7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4175939
(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637309
(3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637314
2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 5181359
(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637335
(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637322
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655341
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4638943
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197173
7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4108018
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-(4-ethenylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654421
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654452

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637337) is (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]1c1cc(OC)c(O)c(Br)c1Br.
What is the InChIKey of (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is QVTLAZVSUUTFFE-HOZBAXTGSA-N. The full InChI is InChI=1S/C30H24Br2Cl2N2O5/c1-4-15-5-11-20-28(38)36(35-22-12-8-17(33)13-21(22)34)29(39)30(20,16-6-9-18(40-2)10-7-16)24(15)19-14-23(41-3)27(37)26(32)25(19)31/h4-10,12-14,20,24,35,37H,1,11H2,2-3H3/t20-,24+,30+/m0/s1.
What are the key properties of (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?
(3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 723.24 g/mol, XLogP of 7.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).