3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile

C22H20F2N2O4 — CID 66842609

IUPAC3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile
SMILESN#Cc1cccc(CCOc2cc(C3=NOC4(CCOC4)C3)ccc2OC(F)F)c1
InChIInChI=1S/C22H20F2N2O4/c23-21(24)29-19-5-4-17(18-12-22(30-26-18)7-9-27-14-22)11-20(19)28-8-6-15-2-1-3-16(10-15)13-25/h1-5,10-11,21H,6-9,12,14H2
InChIKeyPVJWRGOVVHMFCK-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.06
Rot. Bonds7

About 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile

3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile (PubChem CID 66842609) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile
PubChem CID66842609
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile
SMILESN#Cc1cccc(CCOc2cc(C3=NOC4(CCOC4)C3)ccc2OC(F)F)c1
InChIInChI=1S/C22H20F2N2O4/c23-21(24)29-19-5-4-17(18-12-22(30-26-18)7-9-27-14-22)11-20(19)28-8-6-15-2-1-3-16(10-15)13-25/h1-5,10-11,21H,6-9,12,14H2
InChIKeyPVJWRGOVVHMFCK-UHFFFAOYSA-N
XLogP4.06
TPSA73.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile?
The IUPAC name of 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile (CID 66842609) is 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile is N#Cc1cccc(CCOc2cc(C3=NOC4(CCOC4)C3)ccc2OC(F)F)c1.
What is the InChIKey of 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile?
The InChIKey is PVJWRGOVVHMFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c23-21(24)29-19-5-4-17(18-12-22(30-26-18)7-9-27-14-22)11-20(19)28-8-6-15-2-1-3-16(10-15)13-25/h1-5,10-11,21H,6-9,12,14H2.
What are the key properties of 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile?
3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile has a molecular weight of 414.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]ethyl]benzonitrile is sourced from PubChem (CID 66842609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).