5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole

C20H14O5 — CID 176887945

IUPAC5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole
SMILESC#CC(OC(C#C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14O5/c1-3-15(13-5-7-17-19(9-13)23-11-21-17)25-16(4-2)14-6-8-18-20(10-14)24-12-22-18/h1-2,5-10,15-16H,11-12H2
InChIKeyXQGKDULBCKQPOM-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.21
Rot. Bonds4

About 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole

5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole (PubChem CID 176887945) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole
PubChem CID176887945
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole
SMILESC#CC(OC(C#C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14O5/c1-3-15(13-5-7-17-19(9-13)23-11-21-17)25-16(4-2)14-6-8-18-20(10-14)24-12-22-18/h1-2,5-10,15-16H,11-12H2
InChIKeyXQGKDULBCKQPOM-UHFFFAOYSA-N
XLogP3.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole
CID 57062627
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole
CID 135087068
5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole
CID 10681062
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole?
The IUPAC name of 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole (CID 176887945) is 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole is C#CC(OC(C#C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole?
The InChIKey is XQGKDULBCKQPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c1-3-15(13-5-7-17-19(9-13)23-11-21-17)25-16(4-2)14-6-8-18-20(10-14)24-12-22-18/h1-2,5-10,15-16H,11-12H2.
What are the key properties of 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole?
5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole has a molecular weight of 334.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole is sourced from PubChem (CID 176887945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).