2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene

C19H21NO4 — CID 56643815

IUPAC2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene
SMILESCOc1cccc(C#CC2=NOC3(CCC4(CC3)OCCO4)C2)c1
InChIInChI=1S/C19H21NO4/c1-21-17-4-2-3-15(13-17)5-6-16-14-18(24-20-16)7-9-19(10-8-18)22-11-12-23-19/h2-4,13H,7-12,14H2,1H3
InChIKeyLOJZTLCQJJXWRA-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.88
Rot. Bonds1

About 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene

2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene (PubChem CID 56643815) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene
PubChem CID56643815
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene
SMILESCOc1cccc(C#CC2=NOC3(CCC4(CC3)OCCO4)C2)c1
InChIInChI=1S/C19H21NO4/c1-21-17-4-2-3-15(13-17)5-6-16-14-18(24-20-16)7-9-19(10-8-18)22-11-12-23-19/h2-4,13H,7-12,14H2,1H3
InChIKeyLOJZTLCQJJXWRA-UHFFFAOYSA-N
XLogP2.88
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene (CID 56643815) is 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene is COc1cccc(C#CC2=NOC3(CCC4(CC3)OCCO4)C2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene?
The InChIKey is LOJZTLCQJJXWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-21-17-4-2-3-15(13-17)5-6-16-14-18(24-20-16)7-9-19(10-8-18)22-11-12-23-19/h2-4,13H,7-12,14H2,1H3.
What are the key properties of 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene?
2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene has a molecular weight of 327.38 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene is sourced from PubChem (CID 56643815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).