2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one

C27H24O3 — CID 11811374

IUPAC2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one
SMILESC=C=C(OC)C1(O)c2ccccc2C(=O)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H24O3/c1-3-24(30-2)27(29)23-17-11-10-16-22(23)25(28)26(27,18-20-12-6-4-7-13-20)19-21-14-8-5-9-15-21/h4-17,29H,1,18-19H2,2H3
InChIKeyQDIAXZGOXLGYTK-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.86
Rot. Bonds6

About 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one

2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one (PubChem CID 11811374) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one.

Molecular Properties

Compound Name2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one
PubChem CID11811374
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one
SMILESC=C=C(OC)C1(O)c2ccccc2C(=O)C1(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H24O3/c1-3-24(30-2)27(29)23-17-11-10-16-22(23)25(28)26(27,18-20-12-6-4-7-13-20)19-21-14-8-5-9-15-21/h4-17,29H,1,18-19H2,2H3
InChIKeyQDIAXZGOXLGYTK-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one?
The IUPAC name of 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one (CID 11811374) is 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one.
What is the SMILES notation for 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one?
The canonical SMILES for 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one is C=C=C(OC)C1(O)c2ccccc2C(=O)C1(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one?
The InChIKey is QDIAXZGOXLGYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c1-3-24(30-2)27(29)23-17-11-10-16-22(23)25(28)26(27,18-20-12-6-4-7-13-20)19-21-14-8-5-9-15-21/h4-17,29H,1,18-19H2,2H3.
What are the key properties of 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one?
2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one has a molecular weight of 396.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one is sourced from PubChem (CID 11811374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).