(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

C42H42N2O5 — CID 23918576

IUPAC(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
SMILESCCC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C42H42N2O5/c1-2-10-28(23-29-11-9-14-34(45)24-29)17-22-38-39-30(26-48-35-15-7-4-8-16-35)25-36-40(37(39)27-49-38)42(47)44(41(36)46)33-20-18-32(19-21-33)43-31-12-5-3-6-13-31/h3-9,11-16,18-21,23-24,36-38,40,43,45H,2,10,17,22,25-27H2,1H3/b28-23+/t36-,37+,38-,40-/m1/s1
InChIKeyFXYGJTUELBHVKR-QHFUXFEBSA-N
MW654.81 g/mol
LogP8.70
Rot. Bonds12

About (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

(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 (PubChem CID 23918576) has the molecular formula C42H42N2O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23918576
Molecular FormulaC42H42N2O5
Molecular Weight654.81 g/mol
Exact Mass654.31
IUPAC Name(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
SMILESCCC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C42H42N2O5/c1-2-10-28(23-29-11-9-14-34(45)24-29)17-22-38-39-30(26-48-35-15-7-4-8-16-35)25-36-40(37(39)27-49-38)42(47)44(41(36)46)33-20-18-32(19-21-33)43-31-12-5-3-6-13-31/h3-9,11-16,18-21,23-24,36-38,40,43,45H,2,10,17,22,25-27H2,1H3/b28-23+/t36-,37+,38-,40-/m1/s1
InChIKeyFXYGJTUELBHVKR-QHFUXFEBSA-N
XLogP8.70
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 58.70
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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-4-(phenoxymethyl)-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)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946609
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890789
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946737
(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)-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)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918599
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834411
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834402
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23889973
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862814
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)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-hydroxyphenyl)methylidene]hexyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is FXYGJTUELBHVKR-QHFUXFEBSA-N. The full InChI is InChI=1S/C42H42N2O5/c1-2-10-28(23-29-11-9-14-34(45)24-29)17-22-38-39-30(26-48-35-15-7-4-8-16-35)25-36-40(37(39)27-49-38)42(47)44(41(36)46)33-20-18-32(19-21-33)43-31-12-5-3-6-13-31/h3-9,11-16,18-21,23-24,36-38,40,43,45H,2,10,17,22,25-27H2,1H3/b28-23+/t36-,37+,38-,40-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.81 g/mol, XLogP of 8.70, 12 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-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23918576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).