(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C41H41ClN2O5 — CID 23946359

IUPAC(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C41H41ClN2O5/c1-2-9-29-23-34-39(41(49)44(40(34)48)32-18-16-31(17-19-32)43-30-12-7-4-8-13-30)35(25-45)38(29)37(47)21-15-27(26-10-5-3-6-11-26)22-28-14-20-33(46)24-36(28)42/h3-8,10-14,16-20,22,24,34-35,37,39,43,45-47H,2,9,15,21,23,25H2,1H3/b27-22-/t34-,35+,37-,39-/m1/s1
InChIKeyIICGEUPRJDNGDA-JJVGEKCJSA-N
MW677.24 g/mol
LogP8.39
Rot. Bonds12

About (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23946359) has the molecular formula C41H41ClN2O5 and a molecular weight of 677.24 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23946359
Molecular FormulaC41H41ClN2O5
Molecular Weight677.24 g/mol
Exact Mass676.27
IUPAC Name(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C41H41ClN2O5/c1-2-9-29-23-34-39(41(49)44(40(34)48)32-18-16-31(17-19-32)43-30-12-7-4-8-13-30)35(25-45)38(29)37(47)21-15-27(26-10-5-3-6-11-26)22-28-14-20-33(46)24-36(28)42/h3-8,10-14,16-20,22,24,34-35,37,39,43,45-47H,2,9,15,21,23,25H2,1H3/b27-22-/t34-,35+,37-,39-/m1/s1
InChIKeyIICGEUPRJDNGDA-JJVGEKCJSA-N
XLogP8.39
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918391
(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776433
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747119
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805143
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974427
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918347
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918251
(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918392
(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-6-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918396
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805407
(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-6-ethyl-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862582
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23946359) is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IICGEUPRJDNGDA-JJVGEKCJSA-N. The full InChI is InChI=1S/C41H41ClN2O5/c1-2-9-29-23-34-39(41(49)44(40(34)48)32-18-16-31(17-19-32)43-30-12-7-4-8-13-30)35(25-45)38(29)37(47)21-15-27(26-10-5-3-6-11-26)22-28-14-20-33(46)24-36(28)42/h3-8,10-14,16-20,22,24,34-35,37,39,43,45-47H,2,9,15,21,23,25H2,1H3/b27-22-/t34-,35+,37-,39-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 677.24 g/mol, XLogP of 8.39, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23946359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).