1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione

C29H18O3 — CID 67759713

IUPAC1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(C#CC(O)(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C29H18O3/c30-27-23-15-7-8-16-24(23)28(31)26-20(10-9-17-25(26)27)18-19-29(32,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17,32H
InChIKeyMVASITQQPJNRPC-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.75
Rot. Bonds2

About 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione

1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione (PubChem CID 67759713) has the molecular formula C29H18O3 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione
PubChem CID67759713
Molecular FormulaC29H18O3
Molecular Weight414.46 g/mol
Exact Mass414.13
IUPAC Name1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(C#CC(O)(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C29H18O3/c30-27-23-15-7-8-16-24(23)28(31)26-20(10-9-17-25(26)27)18-19-29(32,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17,32H
InChIKeyMVASITQQPJNRPC-UHFFFAOYSA-N
XLogP4.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione?
The IUPAC name of 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione (CID 67759713) is 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione?
The canonical SMILES for 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(C#CC(O)(c3ccccc3)c3ccccc3)cccc21.
What is the InChIKey of 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione?
The InChIKey is MVASITQQPJNRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18O3/c30-27-23-15-7-8-16-24(23)28(31)26-20(10-9-17-25(26)27)18-19-29(32,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17,32H.
What are the key properties of 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione?
1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione has a molecular weight of 414.46 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione is sourced from PubChem (CID 67759713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).