(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

C41H40BClN2O5 — CID 23805143

IUPAC(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
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C41H40BClN2O5/c1-2-9-29-23-34-39(41(48)45(40(34)47)32-18-16-31(17-19-32)44-30-12-7-4-8-13-30)35-25-42(49)50-37(38(29)35)21-15-27(26-10-5-3-6-11-26)22-28-14-20-33(46)24-36(28)43/h3-8,10-14,16-20,22,24,34-35,37,39,44,46,49H,2,9,15,21,23,25H2,1H3/b27-22-/t34-,35+,37-,39-/m1/s1
InChIKeyUJYAMLONZLOBGV-JJVGEKCJSA-N
MW687.05 g/mol
LogP8.91
Rot. Bonds10

About (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

(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 (PubChem CID 23805143) has the molecular formula C41H40BClN2O5 and a molecular weight of 687.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23805143
Molecular FormulaC41H40BClN2O5
Molecular Weight687.05 g/mol
Exact Mass686.27
IUPAC Name(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
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C41H40BClN2O5/c1-2-9-29-23-34-39(41(48)45(40(34)47)32-18-16-31(17-19-32)44-30-12-7-4-8-13-30)35-25-42(49)50-37(38(29)35)21-15-27(26-10-5-3-6-11-26)22-28-14-20-33(46)24-36(28)43/h3-8,10-14,16-20,22,24,34-35,37,39,44,46,49H,2,9,15,21,23,25H2,1H3/b27-22-/t34-,35+,37-,39-/m1/s1
InChIKeyUJYAMLONZLOBGV-JJVGEKCJSA-N
XLogP8.91
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.05
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746879
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135757588
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-5-ethyl-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23890089
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833948
(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
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(phenoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23776038
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918110
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974024
(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135775520
(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
(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
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135670960

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is UJYAMLONZLOBGV-JJVGEKCJSA-N. The full InChI is InChI=1S/C41H40BClN2O5/c1-2-9-29-23-34-39(41(48)45(40(34)47)32-18-16-31(17-19-32)44-30-12-7-4-8-13-30)35-25-42(49)50-37(38(29)35)21-15-27(26-10-5-3-6-11-26)22-28-14-20-33(46)24-36(28)43/h3-8,10-14,16-20,22,24,34-35,37,39,44,46,49H,2,9,15,21,23,25H2,1H3/b27-22-/t34-,35+,37-,39-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 687.05 g/mol, XLogP of 8.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23805143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).