5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole

C17H10O2 — CID 71360276

IUPAC5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
SMILESC(C#Cc1ccc2c(c1)OCO2)#Cc1ccccc1
InChIInChI=1S/C17H10O2/c1-2-6-14(7-3-1)8-4-5-9-15-10-11-16-17(12-15)19-13-18-16/h1-3,6-7,10-12H,13H2
InChIKeyPZJLBBBWSHCBDG-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.82
Rot. Bonds

About 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole

5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole (PubChem CID 71360276) has the molecular formula C17H10O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
PubChem CID71360276
Molecular FormulaC17H10O2
Molecular Weight246.26 g/mol
Exact Mass246.07
IUPAC Name5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
SMILESC(C#Cc1ccc2c(c1)OCO2)#Cc1ccccc1
InChIInChI=1S/C17H10O2/c1-2-6-14(7-3-1)8-4-5-9-15-10-11-16-17(12-15)19-13-18-16/h1-3,6-7,10-12H,13H2
InChIKeyPZJLBBBWSHCBDG-UHFFFAOYSA-N
XLogP2.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole
CID 170459625
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
benzene;1,3-benzodioxole
CID 158998325

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole?
The IUPAC name of 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole (CID 71360276) is 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole?
The canonical SMILES for 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole is C(C#Cc1ccc2c(c1)OCO2)#Cc1ccccc1.
What is the InChIKey of 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole?
The InChIKey is PZJLBBBWSHCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O2/c1-2-6-14(7-3-1)8-4-5-9-15-10-11-16-17(12-15)19-13-18-16/h1-3,6-7,10-12H,13H2.
What are the key properties of 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole?
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole has a molecular weight of 246.26 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole is sourced from PubChem (CID 71360276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).