tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid

C20H20FN3O4 — CID 175105047

IUPACtert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid
SMILESCc1nnc(-c2cccc(Oc3ccc(N(C(=O)O)C(C)(C)C)c(F)c3)c2)o1
InChIInChI=1S/C20H20FN3O4/c1-12-22-23-18(27-12)13-6-5-7-14(10-13)28-15-8-9-17(16(21)11-15)24(19(25)26)20(2,3)4/h5-11H,1-4H3,(H,25,26)
InChIKeyIQXSJBPHKBSLCR-UHFFFAOYSA-N
MW385.40 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid

tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid (PubChem CID 175105047) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid
PubChem CID175105047
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Nametert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid
SMILESCc1nnc(-c2cccc(Oc3ccc(N(C(=O)O)C(C)(C)C)c(F)c3)c2)o1
InChIInChI=1S/C20H20FN3O4/c1-12-22-23-18(27-12)13-6-5-7-14(10-13)28-15-8-9-17(16(21)11-15)24(19(25)26)20(2,3)4/h5-11H,1-4H3,(H,25,26)
InChIKeyIQXSJBPHKBSLCR-UHFFFAOYSA-N
XLogP5.26
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid (CID 175105047) is tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid is Cc1nnc(-c2cccc(Oc3ccc(N(C(=O)O)C(C)(C)C)c(F)c3)c2)o1.
What is the InChIKey of tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid?
The InChIKey is IQXSJBPHKBSLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-12-22-23-18(27-12)13-6-5-7-14(10-13)28-15-8-9-17(16(21)11-15)24(19(25)26)20(2,3)4/h5-11H,1-4H3,(H,25,26).
What are the key properties of tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid?
tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid has a molecular weight of 385.40 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-fluoro-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]carbamic acid is sourced from PubChem (CID 175105047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).