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

C19H18O3 — CID 140640221

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

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

1,4-diphenylheptane-1,2,3-trione (PubChem CID 140640221) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1,4-diphenylheptane-1,2,3-trione.

Molecular Properties

Compound Name1,4-diphenylheptane-1,2,3-trione
PubChem CID140640221
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name1,4-diphenylheptane-1,2,3-trione
SMILESCCCC(C(=O)C(=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-2-9-16(14-10-5-3-6-11-14)18(21)19(22)17(20)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3
InChIKeyYTHCECWHRVFBDW-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

sulfanyl 2-phenylpentanoate
CID 174681002
1,3,5-triphenylpentane-1,2-dione
CID 175125588
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
N-(3-acetylphenyl)-2-phenylpentanamide
CID 43009729
4-methyl-2-phenylheptanoic acid
CID 65430207
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
3-[[(2R)-2-phenylpentanoyl]amino]benzamide
CID 41260026
4-(2-phenylpentanoyl)piperazin-2-one
CID 42910023
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877
1,4-diphenylpentane-1,2-dione
CID 141286751
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenylheptane-1,2,3-trione?
The IUPAC name of 1,4-diphenylheptane-1,2,3-trione (CID 140640221) is 1,4-diphenylheptane-1,2,3-trione.
What is the SMILES notation for 1,4-diphenylheptane-1,2,3-trione?
The canonical SMILES for 1,4-diphenylheptane-1,2,3-trione is CCCC(C(=O)C(=O)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-diphenylheptane-1,2,3-trione?
The InChIKey is YTHCECWHRVFBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-9-16(14-10-5-3-6-11-14)18(21)19(22)17(20)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3.
What are the key properties of 1,4-diphenylheptane-1,2,3-trione?
1,4-diphenylheptane-1,2,3-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 1,4-diphenylheptane-1,2,3-trione is sourced from PubChem (CID 140640221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).