2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione

C32H26O3 — CID 102389634

IUPAC2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione
SMILESCOc1ccc(C(C#Cc2ccccc2)C(C(=O)c2ccccc2)C(=O)c2ccccc2C)cc1
InChIInChI=1S/C32H26O3/c1-23-11-9-10-16-28(23)32(34)30(31(33)26-14-7-4-8-15-26)29(22-17-24-12-5-3-6-13-24)25-18-20-27(35-2)21-19-25/h3-16,18-21,29-30H,1-2H3
InChIKeyXBBVFLIRXCAFRW-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.52
Rot. Bonds7

About 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione

2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione (PubChem CID 102389634) has the molecular formula C32H26O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione
PubChem CID102389634
Molecular FormulaC32H26O3
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione
SMILESCOc1ccc(C(C#Cc2ccccc2)C(C(=O)c2ccccc2)C(=O)c2ccccc2C)cc1
InChIInChI=1S/C32H26O3/c1-23-11-9-10-16-28(23)32(34)30(31(33)26-14-7-4-8-15-26)29(22-17-24-12-5-3-6-13-24)25-18-20-27(35-2)21-19-25/h3-16,18-21,29-30H,1-2H3
InChIKeyXBBVFLIRXCAFRW-UHFFFAOYSA-N
XLogP6.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide
CID 132512480
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
CID 3124431
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
(3R)-1-(2-aminophenyl)-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-one
CID 141145619
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
(2R,3S)-2-benzyl-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-ol
CID 56834337
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-methylbenzamide
CID 976350
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylbenzamide
CID 2949574
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione (CID 102389634) is 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione is COc1ccc(C(C#Cc2ccccc2)C(C(=O)c2ccccc2)C(=O)c2ccccc2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione?
The InChIKey is XBBVFLIRXCAFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O3/c1-23-11-9-10-16-28(23)32(34)30(31(33)26-14-7-4-8-15-26)29(22-17-24-12-5-3-6-13-24)25-18-20-27(35-2)21-19-25/h3-16,18-21,29-30H,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione?
2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione has a molecular weight of 458.56 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 102389634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).