5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one

C22H20ClF2N3O3 — CID 58243837

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one
SMILESCC(C)n1c(-c2ccc3c(c2)COC3=O)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H20ClF2N3O3/c1-11(2)28-19(12-5-6-15-13(7-12)10-30-20(15)29)26-27-21(28)22(3,4)31-18-16(24)8-14(23)9-17(18)25/h5-9,11H,10H2,1-4H3
InChIKeyMXCTUXISEOVYNL-UHFFFAOYSA-N
MW447.87 g/mol
LogP5.44
Rot. Bonds5

About 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one (PubChem CID 58243837) has the molecular formula C22H20ClF2N3O3 and a molecular weight of 447.87 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one
PubChem CID58243837
Molecular FormulaC22H20ClF2N3O3
Molecular Weight447.87 g/mol
Exact Mass447.12
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one
SMILESCC(C)n1c(-c2ccc3c(c2)COC3=O)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C22H20ClF2N3O3/c1-11(2)28-19(12-5-6-15-13(7-12)10-30-20(15)29)26-27-21(28)22(3,4)31-18-16(24)8-14(23)9-17(18)25/h5-9,11H,10H2,1-4H3
InChIKeyMXCTUXISEOVYNL-UHFFFAOYSA-N
XLogP5.44
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one (CID 58243837) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one is CC(C)n1c(-c2ccc3c(c2)COC3=O)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is MXCTUXISEOVYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O3/c1-11(2)28-19(12-5-6-15-13(7-12)10-30-20(15)29)26-27-21(28)22(3,4)31-18-16(24)8-14(23)9-17(18)25/h5-9,11H,10H2,1-4H3.
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 447.87 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 58243837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).