2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione

C29H24O2 — CID 141392744

IUPAC2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESCc1ccc(CC(C(=O)c2ccccc2)C(=O)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C29H24O2/c1-21-17-18-25(26(19-21)22-11-5-2-6-12-22)20-27(28(30)23-13-7-3-8-14-23)29(31)24-15-9-4-10-16-24/h2-19,27H,20H2,1H3
InChIKeyBHVHRXIVDCXUGS-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.59
Rot. Bonds7

About 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione

2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 141392744) has the molecular formula C29H24O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione
PubChem CID141392744
Molecular FormulaC29H24O2
Molecular Weight404.51 g/mol
Exact Mass404.18
IUPAC Name2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESCc1ccc(CC(C(=O)c2ccccc2)C(=O)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C29H24O2/c1-21-17-18-25(26(19-21)22-11-5-2-6-12-22)20-27(28(30)23-13-7-3-8-14-23)29(31)24-15-9-4-10-16-24/h2-19,27H,20H2,1H3
InChIKeyBHVHRXIVDCXUGS-UHFFFAOYSA-N
XLogP6.59
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 ≤ 56.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione (CID 141392744) is 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione is Cc1ccc(CC(C(=O)c2ccccc2)C(=O)c2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is BHVHRXIVDCXUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O2/c1-21-17-18-25(26(19-21)22-11-5-2-6-12-22)20-27(28(30)23-13-7-3-8-14-23)29(31)24-15-9-4-10-16-24/h2-19,27H,20H2,1H3.
What are the key properties of 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione?
2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 404.51 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-phenylphenyl)methyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 141392744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).