(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

C44H40N2O5 — CID 23890789

IUPAC(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
SMILESC/C(=C\c1ccc(O)c2ccccc12)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/C44H40N2O5/c1-28(24-29-17-22-39(47)36-15-9-8-14-35(29)36)16-23-40-41-30(26-50-34-12-6-3-7-13-34)25-37-42(38(41)27-51-40)44(49)46(43(37)48)33-20-18-32(19-21-33)45-31-10-4-2-5-11-31/h2-15,17-22,24,37-38,40,42,45,47H,16,23,25-27H2,1H3/b28-24+/t37-,38+,40-,42-/m1/s1
InChIKeyMLHUGDKNFXCYTD-LZEMDTJUSA-N
MW676.81 g/mol
LogP9.07
Rot. Bonds10

About (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

(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 (PubChem CID 23890789) has the molecular formula C44H40N2O5 and a molecular weight of 676.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23890789
Molecular FormulaC44H40N2O5
Molecular Weight676.81 g/mol
Exact Mass676.29
IUPAC Name(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
SMILESC/C(=C\c1ccc(O)c2ccccc12)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/C44H40N2O5/c1-28(24-29-17-22-39(47)36-15-9-8-14-35(29)36)16-23-40-41-30(26-50-34-12-6-3-7-13-34)25-37-42(38(41)27-51-40)44(49)46(43(37)48)33-20-18-32(19-21-33)45-31-10-4-2-5-11-31/h2-15,17-22,24,37-38,40,42,45,47H,16,23,25-27H2,1H3/b28-24+/t37-,38+,40-,42-/m1/s1
InChIKeyMLHUGDKNFXCYTD-LZEMDTJUSA-N
XLogP9.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 59.07
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-[(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 with MolForge

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Related Compounds

(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)-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-[(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)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834429
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805847
(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-cyclohexyl-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974816
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135744987
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805557
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23946088
[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23974794
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1ccc(O)c2ccccc12)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-[(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?
The InChIKey is MLHUGDKNFXCYTD-LZEMDTJUSA-N. The full InChI is InChI=1S/C44H40N2O5/c1-28(24-29-17-22-39(47)36-15-9-8-14-35(29)36)16-23-40-41-30(26-50-34-12-6-3-7-13-34)25-37-42(38(41)27-51-40)44(49)46(43(37)48)33-20-18-32(19-21-33)45-31-10-4-2-5-11-31/h2-15,17-22,24,37-38,40,42,45,47H,16,23,25-27H2,1H3/b28-24+/t37-,38+,40-,42-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 676.81 g/mol, XLogP of 9.07, 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-[(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 is sourced from PubChem (CID 23890789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).