methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate

C25H16O4 — CID 170459639

IUPACmethyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C#Cc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C25H16O4/c1-27-25(26)22-12-9-18(10-13-22)5-6-19-3-2-4-20(15-19)7-8-21-11-14-23-24(16-21)29-17-28-23/h2-4,9-16H,17H2,1H3
InChIKeyXIAMIKIYQMGKJU-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.00
Rot. Bonds1

About methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate

methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 170459639) has the molecular formula C25H16O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID170459639
Molecular FormulaC25H16O4
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Namemethyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccc(C#Cc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C25H16O4/c1-27-25(26)22-12-9-18(10-13-22)5-6-19-3-2-4-20(15-19)7-8-21-11-14-23-24(16-21)29-17-28-23/h2-4,9-16H,17H2,1H3
InChIKeyXIAMIKIYQMGKJU-UHFFFAOYSA-N
XLogP4.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18286467
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 25480843
(2S)-2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]benzoyl]-methylamino]-N-hydroxy-N',2-dimethylpropanediamide
CID 89412990
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate (CID 170459639) is methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cccc(C#Cc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is XIAMIKIYQMGKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O4/c1-27-25(26)22-12-9-18(10-13-22)5-6-19-3-2-4-20(15-19)7-8-21-11-14-23-24(16-21)29-17-28-23/h2-4,9-16H,17H2,1H3.
What are the key properties of methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate?
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 380.40 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 170459639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).