(2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one

C32H24O4 — CID 139071289

IUPAC(2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
SMILESO=C1/C(=C2/C(=O)c3ccccc3[C@]2(O)Cc2ccccc2)[C@](O)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H24O4/c33-29-23-15-7-9-17-25(23)31(35,19-21-11-3-1-4-12-21)27(29)28-30(34)24-16-8-10-18-26(24)32(28,36)20-22-13-5-2-6-14-22/h1-18,35-36H,19-20H2/b28-27+/t31-,32+
InChIKeyYVGIWGUEBZDLPB-KRBXEZEMSA-N
MW472.54 g/mol
LogP4.94
Rot. Bonds4

About (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one

(2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one (PubChem CID 139071289) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name(2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
PubChem CID139071289
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name(2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
SMILESO=C1/C(=C2/C(=O)c3ccccc3[C@]2(O)Cc2ccccc2)[C@](O)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H24O4/c33-29-23-15-7-9-17-25(23)31(35,19-21-11-3-1-4-12-21)27(29)28-30(34)24-16-8-10-18-26(24)32(28,36)20-22-13-5-2-6-14-22/h1-18,35-36H,19-20H2/b28-27+/t31-,32+
InChIKeyYVGIWGUEBZDLPB-KRBXEZEMSA-N
XLogP4.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
The IUPAC name of (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one (CID 139071289) is (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one.
What is the SMILES notation for (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
The canonical SMILES for (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one is O=C1/C(=C2/C(=O)c3ccccc3[C@]2(O)Cc2ccccc2)[C@](O)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
The InChIKey is YVGIWGUEBZDLPB-KRBXEZEMSA-N. The full InChI is InChI=1S/C32H24O4/c33-29-23-15-7-9-17-25(23)31(35,19-21-11-3-1-4-12-21)27(29)28-30(34)24-16-8-10-18-26(24)32(28,36)20-22-13-5-2-6-14-22/h1-18,35-36H,19-20H2/b28-27+/t31-,32+.
What are the key properties of (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
(2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one has a molecular weight of 472.54 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-3-benzyl-2-[(1S)-1-benzyl-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one is sourced from PubChem (CID 139071289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).