4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol

C18H18O3 — CID 146003165

IUPAC4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol
SMILESCOc1ccc(C#CC(C)(O)c2ccccc2)cc1OC
InChIInChI=1S/C18H18O3/c1-18(19,15-7-5-4-6-8-15)12-11-14-9-10-16(20-2)17(13-14)21-3/h4-10,13,19H,1-3H3
InChIKeyPBGRFEQNFAIIMT-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.96
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol

4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol (PubChem CID 146003165) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol
PubChem CID146003165
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol
SMILESCOc1ccc(C#CC(C)(O)c2ccccc2)cc1OC
InChIInChI=1S/C18H18O3/c1-18(19,15-7-5-4-6-8-15)12-11-14-9-10-16(20-2)17(13-14)21-3/h4-10,13,19H,1-3H3
InChIKeyPBGRFEQNFAIIMT-UHFFFAOYSA-N
XLogP2.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003701
1-(3,4-dimethoxyphenyl)-1-phenylethanol
CID 55116125
2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol
CID 146003785
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
4-[(3,4-dimethoxyphenyl)-diphenylmethyl]-1,2-dimethoxybenzene
CID 118041037
(2S)-2-naphthalen-2-yl-4-phenylbut-3-yn-2-ol
CID 40500418
5-[2-(3,4-dimethoxyphenyl)ethynyl]benzene-1,3-diol
CID 171920433
4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol
CID 141324529
5,5,5-trifluoro-2-phenylpent-3-yn-2-ol
CID 4084211

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol (CID 146003165) is 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol is COc1ccc(C#CC(C)(O)c2ccccc2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol?
The InChIKey is PBGRFEQNFAIIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(19,15-7-5-4-6-8-15)12-11-14-9-10-16(20-2)17(13-14)21-3/h4-10,13,19H,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol?
4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 146003165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).