(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

C37H40BBrN2O5 — CID 23918151

IUPAC(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
SMILESCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C37H40BBrN2O5/c1-4-23(18-24-19-25(39)11-16-32(24)42)10-17-33-34-29(22(2)3)20-30-35(31(34)21-38(45)46-33)37(44)41(36(30)43)28-14-12-27(13-15-28)40-26-8-6-5-7-9-26/h5-9,11-16,18-19,22,30-31,33,35,40,42,45H,4,10,17,20-21H2,1-3H3/b23-18+/t30-,31+,33-,35-/m1/s1
InChIKeyVULHLUAFTSURHE-ULCPQQRZSA-N
MW683.45 g/mol
LogP8.13
Rot. Bonds9

About (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

(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 (PubChem CID 23918151) has the molecular formula C37H40BBrN2O5 and a molecular weight of 683.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23918151
Molecular FormulaC37H40BBrN2O5
Molecular Weight683.45 g/mol
Exact Mass682.22
IUPAC Name(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
SMILESCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C37H40BBrN2O5/c1-4-23(18-24-19-25(39)11-16-32(24)42)10-17-33-34-29(22(2)3)20-30-35(31(34)21-38(45)46-33)37(44)41(36(30)43)28-14-12-27(13-15-28)40-26-8-6-5-7-9-26/h5-9,11-16,18-19,22,30-31,33,35,40,42,45H,4,10,17,20-21H2,1-3H3/b23-18+/t30-,31+,33-,35-/m1/s1
InChIKeyVULHLUAFTSURHE-ULCPQQRZSA-N
XLogP8.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.45
LogP ≤ 58.13
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'}

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Related Compounds

(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)-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
(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
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805068
(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746951
[3-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 135744873
(4R,6aR,9aS,9bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746917
[3-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 23862366
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is VULHLUAFTSURHE-ULCPQQRZSA-N. The full InChI is InChI=1S/C37H40BBrN2O5/c1-4-23(18-24-19-25(39)11-16-32(24)42)10-17-33-34-29(22(2)3)20-30-35(31(34)21-38(45)46-33)37(44)41(36(30)43)28-14-12-27(13-15-28)40-26-8-6-5-7-9-26/h5-9,11-16,18-19,22,30-31,33,35,40,42,45H,4,10,17,20-21H2,1-3H3/b23-18+/t30-,31+,33-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 683.45 g/mol, XLogP of 8.13, 9 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-[(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 is sourced from PubChem (CID 23918151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).