1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione

C29H28O4 — CID 3124431

IUPAC1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
SMILESCOc1ccc(C(=O)C(C)C(C#Cc2ccccc2)C(C)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H28O4/c1-20(28(30)23-11-15-25(32-3)16-12-23)27(19-10-22-8-6-5-7-9-22)21(2)29(31)24-13-17-26(33-4)18-14-24/h5-9,11-18,20-21,27H,1-4H3
InChIKeyHILOGFVLUZLEML-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.71
Rot. Bonds8

About 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione

1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione (PubChem CID 3124431) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
PubChem CID3124431
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
SMILESCOc1ccc(C(=O)C(C)C(C#Cc2ccccc2)C(C)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H28O4/c1-20(28(30)23-11-15-25(32-3)16-12-23)27(19-10-22-8-6-5-7-9-22)21(2)29(31)24-13-17-26(33-4)18-14-24/h5-9,11-18,20-21,27H,1-4H3
InChIKeyHILOGFVLUZLEML-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-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

(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539732
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
CID 132529754
3-(4-methoxyphenyl)-2-(4-methylbenzoyl)-N,5-diphenylpent-4-ynethioamide
CID 132512480
2-[1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]-1-(2-methylphenyl)-3-phenylpropane-1,3-dione
CID 102389634
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione?
The IUPAC name of 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione (CID 3124431) is 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione is COc1ccc(C(=O)C(C)C(C#Cc2ccccc2)C(C)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione?
The InChIKey is HILOGFVLUZLEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-20(28(30)23-11-15-25(32-3)16-12-23)27(19-10-22-8-6-5-7-9-22)21(2)29(31)24-13-17-26(33-4)18-14-24/h5-9,11-18,20-21,27H,1-4H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione?
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione is sourced from PubChem (CID 3124431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).