(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C40H38BrN3O4 — CID 135775634

IUPAC(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C40H38BrN3O4/c1-2-8-26-23-32-38(40(47)44(39(32)46)31-16-14-30(15-17-31)43-29-9-4-3-5-10-29)33-24-48-36(37(26)33)19-12-25(34-11-6-7-20-42-34)21-27-22-28(41)13-18-35(27)45/h3-7,9-11,13-18,20-22,32-33,36,38,43,45H,2,8,12,19,23-24H2,1H3/b25-21-/t32-,33+,36-,38-/m1/s1
InChIKeySOVXGMYGHBVCCB-NEYMZYHNSA-N
MW704.67 g/mol
LogP8.94
Rot. Bonds10

About (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135775634) has the molecular formula C40H38BrN3O4 and a molecular weight of 704.67 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135775634
Molecular FormulaC40H38BrN3O4
Molecular Weight704.67 g/mol
Exact Mass703.20
IUPAC Name(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C40H38BrN3O4/c1-2-8-26-23-32-38(40(47)44(39(32)46)31-16-14-30(15-17-31)43-29-9-4-3-5-10-29)33-24-48-36(37(26)33)19-12-25(34-11-6-7-20-42-34)21-27-22-28(41)13-18-35(27)45/h3-7,9-11,13-18,20-22,32-33,36,38,43,45H,2,8,12,19,23-24H2,1H3/b25-21-/t32-,33+,36-,38-/m1/s1
InChIKeySOVXGMYGHBVCCB-NEYMZYHNSA-N
XLogP8.94
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135775634) is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is SOVXGMYGHBVCCB-NEYMZYHNSA-N. The full InChI is InChI=1S/C40H38BrN3O4/c1-2-8-26-23-32-38(40(47)44(39(32)46)31-16-14-30(15-17-31)43-29-9-4-3-5-10-29)33-24-48-36(37(26)33)19-12-25(34-11-6-7-20-42-34)21-27-22-28(41)13-18-35(27)45/h3-7,9-11,13-18,20-22,32-33,36,38,43,45H,2,8,12,19,23-24H2,1H3/b25-21-/t32-,33+,36-,38-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 704.67 g/mol, XLogP of 8.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135775634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).