1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one

C29H24O — CID 67414749

IUPAC1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one
SMILESCc1cccc(C)c1C(=O)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24O/c1-21-13-12-14-22(2)26(21)29(30)28(25-19-10-5-11-20-25)27(23-15-6-3-7-16-23)24-17-8-4-9-18-24/h3-20H,1-2H3
InChIKeyXECKIJJRNZAERP-UHFFFAOYSA-N
MW388.51 g/mol
LogP7.15
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one

1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one (PubChem CID 67414749) has the molecular formula C29H24O and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one
PubChem CID67414749
Molecular FormulaC29H24O
Molecular Weight388.51 g/mol
Exact Mass388.18
IUPAC Name1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one
SMILESCc1cccc(C)c1C(=O)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24O/c1-21-13-12-14-22(2)26(21)29(30)28(25-19-10-5-11-20-25)27(23-15-6-3-7-16-23)24-17-8-4-9-18-24/h3-20H,1-2H3
InChIKeyXECKIJJRNZAERP-UHFFFAOYSA-N
XLogP7.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
phenyl-(2,3,6-trimethylphenyl)methanone
CID 14151231
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
3-benzoyl-2,4,6-trimethylbenzoic acid
CID 90027498
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
2-acetyl-3-methylbenzoic acid
CID 23423450
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
2,6-dimethylbenzoyl fluoride
CID 23235034

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one (CID 67414749) is 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one is Cc1cccc(C)c1C(=O)C(=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one?
The InChIKey is XECKIJJRNZAERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O/c1-21-13-12-14-22(2)26(21)29(30)28(25-19-10-5-11-20-25)27(23-15-6-3-7-16-23)24-17-8-4-9-18-24/h3-20H,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one?
1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one has a molecular weight of 388.51 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2,3,3-triphenylprop-2-en-1-one is sourced from PubChem (CID 67414749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).