5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole

C21H16O3 — CID 67741163

IUPAC5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole
SMILESCOC=C1CC=Cc2ccc(C#Cc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C21H16O3/c1-22-13-18-4-2-3-17-9-7-15(11-19(17)18)5-6-16-8-10-20-21(12-16)24-14-23-20/h2-3,7-13H,4,14H2,1H3
InChIKeyKMGVTHSBBUCYEF-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.22
Rot. Bonds1

About 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole

5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole (PubChem CID 67741163) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole
PubChem CID67741163
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole
SMILESCOC=C1CC=Cc2ccc(C#Cc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C21H16O3/c1-22-13-18-4-2-3-17-9-7-15(11-19(17)18)5-6-16-8-10-20-21(12-16)24-14-23-20/h2-3,7-13H,4,14H2,1H3
InChIKeyKMGVTHSBBUCYEF-UHFFFAOYSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
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-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276

Frequently Asked Questions

What is the IUPAC name of 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole (CID 67741163) is 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole is COC=C1CC=Cc2ccc(C#Cc3ccc4c(c3)OCO4)cc21.
What is the InChIKey of 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole?
The InChIKey is KMGVTHSBBUCYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-22-13-18-4-2-3-17-9-7-15(11-19(17)18)5-6-16-8-10-20-21(12-16)24-14-23-20/h2-3,7-13H,4,14H2,1H3.
What are the key properties of 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole?
5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole has a molecular weight of 316.36 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 67741163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).