3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene

C21H29NO4 — CID 11631842

IUPAC3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene
SMILESCCCCOc1ccc(C2=NOC3(CCOC3)C2)cc1OC1CCCC1
InChIInChI=1S/C21H29NO4/c1-2-3-11-24-19-9-8-16(13-20(19)25-17-6-4-5-7-17)18-14-21(26-22-18)10-12-23-15-21/h8-9,13,17H,2-7,10-12,14-15H2,1H3
InChIKeyUOQVNBUESSOEMJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.47
Rot. Bonds7

About 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene

3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene (PubChem CID 11631842) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene
PubChem CID11631842
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene
SMILESCCCCOc1ccc(C2=NOC3(CCOC3)C2)cc1OC1CCCC1
InChIInChI=1S/C21H29NO4/c1-2-3-11-24-19-9-8-16(13-20(19)25-17-6-4-5-7-17)18-14-21(26-22-18)10-12-23-15-21/h8-9,13,17H,2-7,10-12,14-15H2,1H3
InChIKeyUOQVNBUESSOEMJ-UHFFFAOYSA-N
XLogP4.47
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene?
The IUPAC name of 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene (CID 11631842) is 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene.
What is the SMILES notation for 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene?
The canonical SMILES for 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene is CCCCOc1ccc(C2=NOC3(CCOC3)C2)cc1OC1CCCC1.
What is the InChIKey of 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene?
The InChIKey is UOQVNBUESSOEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-2-3-11-24-19-9-8-16(13-20(19)25-17-6-4-5-7-17)18-14-21(26-22-18)10-12-23-15-21/h8-9,13,17H,2-7,10-12,14-15H2,1H3.
What are the key properties of 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene?
3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene has a molecular weight of 359.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene is sourced from PubChem (CID 11631842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).