(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

C35H36N2O4 — CID 23747375

IUPAC(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
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C35H36N2O4/c1-3-23(20-24-9-7-8-12-30(24)38)13-18-31-32-22(2)19-28-33(29(32)21-41-31)35(40)37(34(28)39)27-16-14-26(15-17-27)36-25-10-5-4-6-11-25/h4-12,14-17,20,28-29,31,33,36,38H,3,13,18-19,21H2,1-2H3/b23-20+/t28-,29+,31-,33-/m1/s1
InChIKeyXDIRDHIUPUQUKO-YVEQEUQCSA-N
MW548.68 g/mol
LogP7.25
Rot. Bonds8

About (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

(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 (PubChem CID 23747375) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23747375
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Name(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
SMILESCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C35H36N2O4/c1-3-23(20-24-9-7-8-12-30(24)38)13-18-31-32-22(2)19-28-33(29(32)21-41-31)35(40)37(34(28)39)27-16-14-26(15-17-27)36-25-10-5-4-6-11-25/h4-12,14-17,20,28-29,31,33,36,38H,3,13,18-19,21H2,1-2H3/b23-20+/t28-,29+,31-,33-/m1/s1
InChIKeyXDIRDHIUPUQUKO-YVEQEUQCSA-N
XLogP7.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 57.25
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-[(2-hydroxyphenyl)methylidene]pentyl]-4-methyl-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)-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)-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
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-methyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834347
(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
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805815
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-5-(hydroxymethyl)-4-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890192
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23805651
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918634
(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
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747379
(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
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23890575

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=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-[(2-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is XDIRDHIUPUQUKO-YVEQEUQCSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-3-23(20-24-9-7-8-12-30(24)38)13-18-31-32-22(2)19-28-33(29(32)21-41-31)35(40)37(34(28)39)27-16-14-26(15-17-27)36-25-10-5-4-6-11-25/h4-12,14-17,20,28-29,31,33,36,38H,3,13,18-19,21H2,1-2H3/b23-20+/t28-,29+,31-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.68 g/mol, XLogP of 7.25, 8 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-[(2-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23747375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).