methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate

C25H20O3 — CID 54156061

IUPACmethyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC=Cc2ccccc2-c2ccc(C)cc2)c(O)c1
InChIInChI=1S/C25H20O3/c1-18-11-13-20(14-12-18)23-10-6-5-8-19(23)7-3-4-9-21-15-16-22(17-24(21)26)25(27)28-2/h3,5-8,10-17,26H,1-2H3
InChIKeyOLCYHAZZAFEWKK-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.22
Rot. Bonds3

About methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate

methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate (PubChem CID 54156061) has the molecular formula C25H20O3 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
PubChem CID54156061
Molecular FormulaC25H20O3
Molecular Weight368.43 g/mol
Exact Mass368.14
IUPAC Namemethyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC=Cc2ccccc2-c2ccc(C)cc2)c(O)c1
InChIInChI=1S/C25H20O3/c1-18-11-13-20(14-12-18)23-10-6-5-8-19(23)7-3-4-9-21-15-16-22(17-24(21)26)25(27)28-2/h3,5-8,10-17,26H,1-2H3
InChIKeyOLCYHAZZAFEWKK-UHFFFAOYSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate with MolForge

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Related Compounds

methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate
CID 22125953
methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54445065
methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
CID 22125784
methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54210249
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872378
methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 22125868
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54179556
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate (CID 54156061) is methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate is COC(=O)c1ccc(C#CC=Cc2ccccc2-c2ccc(C)cc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The InChIKey is OLCYHAZZAFEWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3/c1-18-11-13-20(14-12-18)23-10-6-5-8-19(23)7-3-4-9-21-15-16-22(17-24(21)26)25(27)28-2/h3,5-8,10-17,26H,1-2H3.
What are the key properties of methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate?
methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 54156061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).