1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione

C25H22O2 — CID 164898904

IUPAC1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione
SMILESCc1ccccc1C(=O)C(CC=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H22O2/c1-19-11-8-9-17-22(19)25(27)23(24(26)21-15-6-3-7-16-21)18-10-14-20-12-4-2-5-13-20/h2-17,23H,18H2,1H3
InChIKeyHBHVTDVAOAOSJS-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.78
Rot. Bonds7

About 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione

1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione (PubChem CID 164898904) has the molecular formula C25H22O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione
PubChem CID164898904
Molecular FormulaC25H22O2
Molecular Weight354.45 g/mol
Exact Mass354.16
IUPAC Name1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione
SMILESCc1ccccc1C(=O)C(CC=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C25H22O2/c1-19-11-8-9-17-22(19)25(27)23(24(26)21-15-6-3-7-16-21)18-10-14-20-12-4-2-5-13-20/h2-17,23H,18H2,1H3
InChIKeyHBHVTDVAOAOSJS-UHFFFAOYSA-N
XLogP5.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2-(4-methylanilino)-1,5-diphenylpent-4-en-1-one
CID 138981125
[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
5-benzoyl-6-oxo-6-phenylhex-2-enal
CID 173141184
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
2-(cyclopenta-2,4-dien-1-ylmethyl)-1,3-diphenylpropane-1,3-dione
CID 15564916
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
3-ethyl-6-phenylhex-5-en-2-one
CID 76864530
2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
CID 22174552
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
CID 110414418
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549
4,5-dimethylhepta-1,5-dienylbenzene
CID 123392853

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione?
The IUPAC name of 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione (CID 164898904) is 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione.
What is the SMILES notation for 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione?
The canonical SMILES for 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione is Cc1ccccc1C(=O)C(CC=Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione?
The InChIKey is HBHVTDVAOAOSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O2/c1-19-11-8-9-17-22(19)25(27)23(24(26)21-15-6-3-7-16-21)18-10-14-20-12-4-2-5-13-20/h2-17,23H,18H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione?
1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione has a molecular weight of 354.45 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione is sourced from PubChem (CID 164898904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).