1,2-diphenylheptane-1,3,4-trione

C19H18O3 — CID 140640375

IUPAC1,2-diphenylheptane-1,3,4-trione
SMILESCCCC(=O)C(=O)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-2-9-16(20)19(22)17(14-10-5-3-6-11-14)18(21)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3
InChIKeyLUZFAVMBVKPIRO-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.59
Rot. Bonds7

About 1,2-diphenylheptane-1,3,4-trione

1,2-diphenylheptane-1,3,4-trione (PubChem CID 140640375) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1,2-diphenylheptane-1,3,4-trione.

Molecular Properties

Compound Name1,2-diphenylheptane-1,3,4-trione
PubChem CID140640375
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name1,2-diphenylheptane-1,3,4-trione
SMILESCCCC(=O)C(=O)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-2-9-16(20)19(22)17(14-10-5-3-6-11-14)18(21)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3
InChIKeyLUZFAVMBVKPIRO-UHFFFAOYSA-N
XLogP3.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
1,1-diphenylheptane-2,3-dione
CID 91366736
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
2-hydroxy-1,2-diphenylethanone;nonan-5-one
CID 69310835
1-phenylbutan-1-one
CID 10315
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1-phenylbutan-1-one;hydrobromide
CID 139638507
N-methoxy-N-methyl-3-oxo-2,3-diphenylpropanamide
CID 166438028
2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
CID 152509130

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylheptane-1,3,4-trione?
The IUPAC name of 1,2-diphenylheptane-1,3,4-trione (CID 140640375) is 1,2-diphenylheptane-1,3,4-trione.
What is the SMILES notation for 1,2-diphenylheptane-1,3,4-trione?
The canonical SMILES for 1,2-diphenylheptane-1,3,4-trione is CCCC(=O)C(=O)C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylheptane-1,3,4-trione?
The InChIKey is LUZFAVMBVKPIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-9-16(20)19(22)17(14-10-5-3-6-11-14)18(21)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3.
What are the key properties of 1,2-diphenylheptane-1,3,4-trione?
1,2-diphenylheptane-1,3,4-trione has a molecular weight of 294.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylheptane-1,3,4-trione is sourced from PubChem (CID 140640375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).