2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione

C29H24O2 — CID 102532176

IUPAC2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione
SMILESCc1ccccc1C(c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C29H24O2/c1-21-13-11-12-20-25(21)26(22-14-5-2-6-15-22)27(28(30)23-16-7-3-8-17-23)29(31)24-18-9-4-10-19-24/h2-20,26-27H,1H3
InChIKeyDVBGSYDOMHSJBQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.51
Rot. Bonds7

About 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione

2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 102532176) has the molecular formula C29H24O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID102532176
Molecular FormulaC29H24O2
Molecular Weight404.51 g/mol
Exact Mass404.18
IUPAC Name2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione
SMILESCc1ccccc1C(c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C29H24O2/c1-21-13-11-12-20-25(21)26(22-14-5-2-6-15-22)27(28(30)23-16-7-3-8-17-23)29(31)24-18-9-4-10-19-24/h2-20,26-27H,1H3
InChIKeyDVBGSYDOMHSJBQ-UHFFFAOYSA-N
XLogP6.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.51
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

2-hydroxy-3-(2-methylphenyl)-3-phenylpropanoic acid
CID 79472078
2-methoxy-2-(2-methylphenyl)-1-phenylethanone
CID 71321553
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
1-(4-tert-butylphenyl)-2-(2-methylphenyl)-2-phenylethanone
CID 3391371
2-hydroxy-1,2-diphenylethanone
CID 159399559
ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate
CID 134849604
dimethyl-[(2R)-1-oxo-1,3,3-triphenylpropan-2-yl]azanium
CID 2093668
2-(2-methylphenyl)-2-phenylacetaldehyde
CID 76507098
3-(dimethylamino)-1-(2-methylphenyl)-1-phenylpropan-2-ol
CID 12549089
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
acetic acid;(2-methylphenyl)methanediol
CID 71361235
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione (CID 102532176) is 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione is Cc1ccccc1C(c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is DVBGSYDOMHSJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O2/c1-21-13-11-12-20-25(21)26(22-14-5-2-6-15-22)27(28(30)23-16-7-3-8-17-23)29(31)24-18-9-4-10-19-24/h2-20,26-27H,1H3.
What are the key properties of 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione?
2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 404.51 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 102532176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).