[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C23H20F2N2O7 — CID 2449400

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C23H20F2N2O7/c1-13-19(14(2)34-27-13)11-31-18-5-3-4-16(10-18)22(30)32-12-20(28)26-21(29)15-6-8-17(9-7-15)33-23(24)25/h3-10,23H,11-12H2,1-2H3,(H,26,28,29)
InChIKeyOAPFLYFVPDZGKS-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.59
Rot. Bonds9

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2449400) has the molecular formula C23H20F2N2O7 and a molecular weight of 474.42 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2449400
Molecular FormulaC23H20F2N2O7
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C23H20F2N2O7/c1-13-19(14(2)34-27-13)11-31-18-5-3-4-16(10-18)22(30)32-12-20(28)26-21(29)15-6-8-17(9-7-15)33-23(24)25/h3-10,23H,11-12H2,1-2H3,(H,26,28,29)
InChIKeyOAPFLYFVPDZGKS-UHFFFAOYSA-N
XLogP3.59
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2449400) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is OAPFLYFVPDZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O7/c1-13-19(14(2)34-27-13)11-31-18-5-3-4-16(10-18)22(30)32-12-20(28)26-21(29)15-6-8-17(9-7-15)33-23(24)25/h3-10,23H,11-12H2,1-2H3,(H,26,28,29).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 474.42 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2449400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).