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

C20H17F2NO5 — CID 91393152

IUPAC2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(C2=CC3(CCOC3)ON2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO5/c21-19(22)27-17-6-5-12(16-10-20(28-23-16)7-8-26-11-20)9-15(17)13-3-1-2-4-14(13)18(24)25/h1-6,9-10,19,23H,7-8,11H2,(H,24,25)
InChIKeyLKJPVXAGEDXVIP-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.69
Rot. Bonds5

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

2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid (PubChem CID 91393152) has the molecular formula C20H17F2NO5 and a molecular weight of 389.35 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid
PubChem CID91393152
Molecular FormulaC20H17F2NO5
Molecular Weight389.35 g/mol
Exact Mass389.11
IUPAC Name2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(C2=CC3(CCOC3)ON2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO5/c21-19(22)27-17-6-5-12(16-10-20(28-23-16)7-8-26-11-20)9-15(17)13-3-1-2-4-14(13)18(24)25/h1-6,9-10,19,23H,7-8,11H2,(H,24,25)
InChIKeyLKJPVXAGEDXVIP-UHFFFAOYSA-N
XLogP3.69
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid (CID 91393152) is 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid is O=C(O)c1ccccc1-c1cc(C2=CC3(CCOC3)ON2)ccc1OC(F)F.
What is the InChIKey of 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid?
The InChIKey is LKJPVXAGEDXVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO5/c21-19(22)27-17-6-5-12(16-10-20(28-23-16)7-8-26-11-20)9-15(17)13-3-1-2-4-14(13)18(24)25/h1-6,9-10,19,23H,7-8,11H2,(H,24,25).
What are the key properties of 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid?
2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid has a molecular weight of 389.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]benzoic acid is sourced from PubChem (CID 91393152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).