1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate

C22H20F2N2O7 — CID 130176576

IUPAC1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate
SMILESCC(=O)OC(C)Oc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(O)c2)n1
InChIInChI=1S/C22H20F2N2O7/c1-12(27)31-13(2)32-18-6-4-3-5-16(18)20(29)25-10-15-11-30-21(26-15)14-7-8-19(17(28)9-14)33-22(23)24/h3-9,11,13,22,28H,10H2,1-2H3,(H,25,29)
InChIKeyVTXJBLAHVOYJKD-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.87
Rot. Bonds9

About 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate

1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate (PubChem CID 130176576) has the molecular formula C22H20F2N2O7 and a molecular weight of 462.41 g/mol. Its IUPAC name is 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate
PubChem CID130176576
Molecular FormulaC22H20F2N2O7
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate
SMILESCC(=O)OC(C)Oc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(O)c2)n1
InChIInChI=1S/C22H20F2N2O7/c1-12(27)31-13(2)32-18-6-4-3-5-16(18)20(29)25-10-15-11-30-21(26-15)14-7-8-19(17(28)9-14)33-22(23)24/h3-9,11,13,22,28H,10H2,1-2H3,(H,25,29)
InChIKeyVTXJBLAHVOYJKD-UHFFFAOYSA-N
XLogP3.87
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate?
The IUPAC name of 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate (CID 130176576) is 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate.
What is the SMILES notation for 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate?
The canonical SMILES for 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate is CC(=O)OC(C)Oc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(O)c2)n1.
What is the InChIKey of 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate?
The InChIKey is VTXJBLAHVOYJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O7/c1-12(27)31-13(2)32-18-6-4-3-5-16(18)20(29)25-10-15-11-30-21(26-15)14-7-8-19(17(28)9-14)33-22(23)24/h3-9,11,13,22,28H,10H2,1-2H3,(H,25,29).
What are the key properties of 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate?
1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate has a molecular weight of 462.41 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]ethyl acetate is sourced from PubChem (CID 130176576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).