5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole

C29H16O2 — CID 170459625

IUPAC5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole
SMILESC#Cc1cc(C#Cc2ccc3c(c2)OCO3)cc(C#Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C29H16O2/c1-2-21-15-24(9-7-22-11-13-26-5-3-4-6-27(26)18-22)17-25(16-21)10-8-23-12-14-28-29(19-23)31-20-30-28/h1,3-6,11-19H,20H2
InChIKeyUGXFWMHKSQGDQN-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.35
Rot. Bonds

About 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole

5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole (PubChem CID 170459625) has the molecular formula C29H16O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole
PubChem CID170459625
Molecular FormulaC29H16O2
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole
SMILESC#Cc1cc(C#Cc2ccc3c(c2)OCO3)cc(C#Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C29H16O2/c1-2-21-15-24(9-7-22-11-13-26-5-3-4-6-27(26)18-22)17-25(16-21)10-8-23-12-14-28-29(19-23)31-20-30-28/h1,3-6,11-19H,20H2
InChIKeyUGXFWMHKSQGDQN-UHFFFAOYSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.35
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
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
CID 16736025
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole (CID 170459625) is 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole is C#Cc1cc(C#Cc2ccc3c(c2)OCO3)cc(C#Cc2ccc3ccccc3c2)c1.
What is the InChIKey of 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole?
The InChIKey is UGXFWMHKSQGDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16O2/c1-2-21-15-24(9-7-22-11-13-26-5-3-4-6-27(26)18-22)17-25(16-21)10-8-23-12-14-28-29(19-23)31-20-30-28/h1,3-6,11-19H,20H2.
What are the key properties of 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole?
5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole has a molecular weight of 396.45 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 170459625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).