1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate

C26H22O2 — CID 139261789

IUPAC1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate
SMILESC=CC(Cc1ccccc1)OC(=O)c1ccccc1C#Cc1ccc(C)cc1
InChIInChI=1S/C26H22O2/c1-3-24(19-22-9-5-4-6-10-22)28-26(27)25-12-8-7-11-23(25)18-17-21-15-13-20(2)14-16-21/h3-16,24H,1,19H2,2H3
InChIKeyHAGIPSBSLVVROO-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.35
Rot. Bonds5

About 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate

1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate (PubChem CID 139261789) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate
PubChem CID139261789
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate
SMILESC=CC(Cc1ccccc1)OC(=O)c1ccccc1C#Cc1ccc(C)cc1
InChIInChI=1S/C26H22O2/c1-3-24(19-22-9-5-4-6-10-22)28-26(27)25-12-8-7-11-23(25)18-17-21-15-13-20(2)14-16-21/h3-16,24H,1,19H2,2H3
InChIKeyHAGIPSBSLVVROO-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid
CID 22594836
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
N-(4-methylphenyl)-2-(2-phenylethynyl)benzamide
CID 135017880
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
pent-1-en-3-yl 2-hydroxybenzoate
CID 11701252
1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one
CID 151541378
(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid
CID 67609103
3-phenyl-1-[2-(2-phenylethynyl)phenyl]propan-1-one
CID 10662743
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate?
The IUPAC name of 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate (CID 139261789) is 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate.
What is the SMILES notation for 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate?
The canonical SMILES for 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate is C=CC(Cc1ccccc1)OC(=O)c1ccccc1C#Cc1ccc(C)cc1.
What is the InChIKey of 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate?
The InChIKey is HAGIPSBSLVVROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2/c1-3-24(19-22-9-5-4-6-10-22)28-26(27)25-12-8-7-11-23(25)18-17-21-15-13-20(2)14-16-21/h3-16,24H,1,19H2,2H3.
What are the key properties of 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate?
1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate has a molecular weight of 366.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate is sourced from PubChem (CID 139261789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).