4-hydroxy-1,1,1,4-tetraphenylhexan-2-one

C30H28O2 — CID 13396368

IUPAC4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
SMILESCCC(O)(CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O2/c1-2-29(32,24-15-7-3-8-16-24)23-28(31)30(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,32H,2,23H2,1H3
InChIKeyNXAVVZVHWWHAJM-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.28
Rot. Bonds8

About 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one

4-hydroxy-1,1,1,4-tetraphenylhexan-2-one (PubChem CID 13396368) has the molecular formula C30H28O2 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one.

Molecular Properties

Compound Name4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
PubChem CID13396368
Molecular FormulaC30H28O2
Molecular Weight420.55 g/mol
Exact Mass420.21
IUPAC Name4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
SMILESCCC(O)(CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O2/c1-2-29(32,24-15-7-3-8-16-24)23-28(31)30(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,32H,2,23H2,1H3
InChIKeyNXAVVZVHWWHAJM-UHFFFAOYSA-N
XLogP6.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1-phenylpropane-1,1-diol
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3-hydroxy-3-(4-methylphenyl)pentanoic acid
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1-amino-3-phenylpentan-3-ol
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1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol
CID 174410153
bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
2-chloro-2-phenylbutanoyl chloride
CID 174602040
4-ethyl-4-phenylhexan-3-one
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3-hydroxy-3-phenylheptanamide
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6-methylsulfonyl-3-phenylhexan-3-ol
CID 65146576

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one?
The IUPAC name of 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one (CID 13396368) is 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one.
What is the SMILES notation for 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one?
The canonical SMILES for 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one is CCC(O)(CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one?
The InChIKey is NXAVVZVHWWHAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2/c1-2-29(32,24-15-7-3-8-16-24)23-28(31)30(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,32H,2,23H2,1H3.
What are the key properties of 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one?
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one has a molecular weight of 420.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1,1,4-tetraphenylhexan-2-one is sourced from PubChem (CID 13396368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).