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

C24H18O3 — CID 54445065

IUPACmethyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC=Cc2ccccc2-c2cccc(O)c2)cc1
InChIInChI=1S/C24H18O3/c1-27-24(26)20-15-13-18(14-16-20)7-2-3-8-19-9-4-5-12-23(19)21-10-6-11-22(25)17-21/h3-6,8-17,25H,1H3
InChIKeyWQXHVNPBVLZIPR-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.91
Rot. Bonds3

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

methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate (PubChem CID 54445065) has the molecular formula C24H18O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
PubChem CID54445065
Molecular FormulaC24H18O3
Molecular Weight354.41 g/mol
Exact Mass354.13
IUPAC Namemethyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC=Cc2ccccc2-c2cccc(O)c2)cc1
InChIInChI=1S/C24H18O3/c1-27-24(26)20-15-13-18(14-16-20)7-2-3-8-19-9-4-5-12-23(19)21-10-6-11-22(25)17-21/h3-6,8-17,25H,1H3
InChIKeyWQXHVNPBVLZIPR-UHFFFAOYSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.91
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

methyl 4-[4-[2-(3-methoxyphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54210249
4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54458635
4-[4-[2-(3-methylphenyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 54179556
methyl 3-hydroxy-4-[4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 54156061
methyl 4-[(E)-4-[2-methoxy-6-(4-methylphenyl)phenyl]but-3-en-1-ynyl]benzoate
CID 22125868
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
methyl 6-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-3-carboxylate
CID 22125953
methyl 5-[(E)-4-[2-(4-methylphenyl)phenyl]but-3-en-1-ynyl]pyridine-2-carboxylate
CID 22125784
methyl 4-(3-hydroxyphenyl)-3-methylbenzoate
CID 169272062
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872378
methyl 2-(3-hydroxyphenyl)-5-[2-(3-hydroxyphenyl)benzoyl]benzoate
CID 56850366
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate (CID 54445065) is methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate is COC(=O)c1ccc(C#CC=Cc2ccccc2-c2cccc(O)c2)cc1.
What is the InChIKey of methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
The InChIKey is WQXHVNPBVLZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3/c1-27-24(26)20-15-13-18(14-16-20)7-2-3-8-19-9-4-5-12-23(19)21-10-6-11-22(25)17-21/h3-6,8-17,25H,1H3.
What are the key properties of methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate?
methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3-hydroxyphenyl)phenyl]but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 54445065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).