6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]

C24H31NO6 — CID 170719463

IUPAC6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]
SMILESC#CCOCCOCCOCCOCCOCC#Cc1ccc2c(c1)COC21CNC1
InChIInChI=1S/C24H31NO6/c1-2-7-26-9-11-28-13-15-30-16-14-29-12-10-27-8-3-4-21-5-6-23-22(17-21)18-31-24(23)19-25-20-24/h1,5-6,17,25H,7-16,18-20H2
InChIKeyDJOZFOLZDHODOL-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.08
Rot. Bonds14

About 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]

6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 170719463) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

Compound Name6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]
PubChem CID170719463
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]
SMILESC#CCOCCOCCOCCOCCOCC#Cc1ccc2c(c1)COC21CNC1
InChIInChI=1S/C24H31NO6/c1-2-7-26-9-11-28-13-15-30-16-14-29-12-10-27-8-3-4-21-5-6-23-22(17-21)18-31-24(23)19-25-20-24/h1,5-6,17,25H,7-16,18-20H2
InChIKeyDJOZFOLZDHODOL-UHFFFAOYSA-N
XLogP1.08
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]?
The IUPAC name of 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine] (CID 170719463) is 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine].
What is the SMILES notation for 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]?
The canonical SMILES for 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine] is C#CCOCCOCCOCCOCCOCC#Cc1ccc2c(c1)COC21CNC1.
What is the InChIKey of 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]?
The InChIKey is DJOZFOLZDHODOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-2-7-26-9-11-28-13-15-30-16-14-29-12-10-27-8-3-4-21-5-6-23-22(17-21)18-31-24(23)19-25-20-24/h1,5-6,17,25H,7-16,18-20H2.
What are the key properties of 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine]?
6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 429.51 g/mol, XLogP of 1.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]spiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 170719463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).