1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid

C20H23F2NO5 — CID 91516155

IUPAC1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(C3=CC4(CCOC4)ON3)ccc2OC(F)F)CCCCC1
InChIInChI=1S/C20H23F2NO5/c21-18(22)27-16-5-4-13(15-11-19(28-23-15)8-9-26-12-19)10-14(16)20(17(24)25)6-2-1-3-7-20/h4-5,10-11,18,23H,1-3,6-9,12H2,(H,24,25)
InChIKeyXSZYWMRTLOFSOZ-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid

1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 91516155) has the molecular formula C20H23F2NO5 and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID91516155
Molecular FormulaC20H23F2NO5
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(C3=CC4(CCOC4)ON3)ccc2OC(F)F)CCCCC1
InChIInChI=1S/C20H23F2NO5/c21-18(22)27-16-5-4-13(15-11-19(28-23-15)8-9-26-12-19)10-14(16)20(17(24)25)6-2-1-3-7-20/h4-5,10-11,18,23H,1-3,6-9,12H2,(H,24,25)
InChIKeyXSZYWMRTLOFSOZ-UHFFFAOYSA-N
XLogP3.61
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid (CID 91516155) is 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1(c2cc(C3=CC4(CCOC4)ON3)ccc2OC(F)F)CCCCC1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is XSZYWMRTLOFSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO5/c21-18(22)27-16-5-4-13(15-11-19(28-23-15)8-9-26-12-19)10-14(16)20(17(24)25)6-2-1-3-7-20/h4-5,10-11,18,23H,1-3,6-9,12H2,(H,24,25).
What are the key properties of 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid?
1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 395.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91516155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).