1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione

C22H26O2 — CID 20673138

IUPAC1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)C(C)=O)cc2)cc1
InChIInChI=1S/C22H26O2/c1-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17(2)23/h9-16H,3-8H2,1-2H3
InChIKeyAUHFNWYRUGTFRZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.64
Rot. Bonds9

About 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione

1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione (PubChem CID 20673138) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
PubChem CID20673138
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)C(C)=O)cc2)cc1
InChIInChI=1S/C22H26O2/c1-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17(2)23/h9-16H,3-8H2,1-2H3
InChIKeyAUHFNWYRUGTFRZ-UHFFFAOYSA-N
XLogP5.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone
CID 11369973
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
4-(4-hexylphenyl)butan-2-one
CID 67820742
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(Z)-3-methyl-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10500384
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione?
The IUPAC name of 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione (CID 20673138) is 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione.
What is the SMILES notation for 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione?
The canonical SMILES for 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione is CCCCCCCc1ccc(-c2ccc(C(=O)C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione?
The InChIKey is AUHFNWYRUGTFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17(2)23/h9-16H,3-8H2,1-2H3.
What are the key properties of 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione?
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione has a molecular weight of 322.45 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione is sourced from PubChem (CID 20673138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).