2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone

C21H26O — CID 11369973

IUPAC2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C21H26O/c1-3-4-5-6-7-8-18-9-11-20(12-10-18)21-15-13-19(14-16-21)17(2)22/h9-16H,3-8H2,1-2H3/i2D3
InChIKeyQQQSUVSRXPLWAH-BMSJAHLVSA-N
MW297.46 g/mol
LogP6.07
Rot. Bonds9

About 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone

2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone (PubChem CID 11369973) has the molecular formula C21H26O and a molecular weight of 297.46 g/mol. Its IUPAC name is 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone
PubChem CID11369973
Molecular FormulaC21H26O
Molecular Weight297.46 g/mol
Exact Mass297.22
IUPAC Name2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C21H26O/c1-3-4-5-6-7-8-18-9-11-20(12-10-18)21-15-13-19(14-16-21)17(2)22/h9-16H,3-8H2,1-2H3/i2D3
InChIKeyQQQSUVSRXPLWAH-BMSJAHLVSA-N
XLogP6.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dodecylphenyl)benzoic acid
CID 3092136
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
4-(4-octadecylphenyl)benzenethiol
CID 134936183

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone?
The IUPAC name of 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone (CID 11369973) is 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone is [2H]C([2H])([2H])C(=O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone?
The InChIKey is QQQSUVSRXPLWAH-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H26O/c1-3-4-5-6-7-8-18-9-11-20(12-10-18)21-15-13-19(14-16-21)17(2)22/h9-16H,3-8H2,1-2H3/i2D3.
What are the key properties of 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone?
2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone has a molecular weight of 297.46 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone is sourced from PubChem (CID 11369973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).