(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C37H39FN2O4 — CID 23747511

IUPAC(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C37H39FN2O4/c1-4-23(18-24-10-16-32(41)31(38)19-24)11-17-33-34-28(22(2)3)20-29-35(30(34)21-44-33)37(43)40(36(29)42)27-14-12-26(13-15-27)39-25-8-6-5-7-9-25/h5-10,12-16,18-19,22,29-30,33,35,39,41H,4,11,17,20-21H2,1-3H3/b23-18+/t29-,30+,33-,35-/m1/s1
InChIKeyIOLQUAAOEKBJLR-SVGOYKSSSA-N
MW594.73 g/mol
LogP8.03
Rot. Bonds9

About (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23747511) has the molecular formula C37H39FN2O4 and a molecular weight of 594.73 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23747511
Molecular FormulaC37H39FN2O4
Molecular Weight594.73 g/mol
Exact Mass594.29
IUPAC Name(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C37H39FN2O4/c1-4-23(18-24-10-16-32(41)31(38)19-24)11-17-33-34-28(22(2)3)20-29-35(30(34)21-44-33)37(43)40(36(29)42)27-14-12-26(13-15-27)39-25-8-6-5-7-9-25/h5-10,12-16,18-19,22,29-30,33,35,39,41H,4,11,17,20-21H2,1-3H3/b23-18+/t29-,30+,33-,35-/m1/s1
InChIKeyIOLQUAAOEKBJLR-SVGOYKSSSA-N
XLogP8.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Related Compounds

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-7-phenyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974716
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946668
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805758
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862769
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747375
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918819
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918151
(3R,5aR,8aS,8bR)-3-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974712
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834543
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834539
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805761
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918576

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23747511) is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is IOLQUAAOEKBJLR-SVGOYKSSSA-N. The full InChI is InChI=1S/C37H39FN2O4/c1-4-23(18-24-10-16-32(41)31(38)19-24)11-17-33-34-28(22(2)3)20-29-35(30(34)21-44-33)37(43)40(36(29)42)27-14-12-26(13-15-27)39-25-8-6-5-7-9-25/h5-10,12-16,18-19,22,29-30,33,35,39,41H,4,11,17,20-21H2,1-3H3/b23-18+/t29-,30+,33-,35-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 594.73 g/mol, XLogP of 8.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23747511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).