ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate

C19H17BrFNO7 — CID 55393570

IUPACethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2Br)oc(C)c1C(C)=O
InChIInChI=1S/C19H17BrFNO7/c1-4-27-19(26)16-15(9(2)23)10(3)29-17(16)22-14(24)8-28-18(25)12-6-5-11(21)7-13(12)20/h5-7H,4,8H2,1-3H3,(H,22,24)
InChIKeyIGSXEQWYZMZSRM-UHFFFAOYSA-N
MW470.25 g/mol
LogP3.66
Rot. Bonds7

About ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 55393570) has the molecular formula C19H17BrFNO7 and a molecular weight of 470.25 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
PubChem CID55393570
Molecular FormulaC19H17BrFNO7
Molecular Weight470.25 g/mol
Exact Mass469.02
IUPAC Nameethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2Br)oc(C)c1C(C)=O
InChIInChI=1S/C19H17BrFNO7/c1-4-27-19(26)16-15(9(2)23)10(3)29-17(16)22-14(24)8-28-18(25)12-6-5-11(21)7-13(12)20/h5-7H,4,8H2,1-3H3,(H,22,24)
InChIKeyIGSXEQWYZMZSRM-UHFFFAOYSA-N
XLogP3.66
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 108741025
ethyl 4-acetyl-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565435
ethyl 4-acetyl-5-methyl-2-[[2-[2-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]amino]furan-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate (CID 55393570) is ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2Br)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is IGSXEQWYZMZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO7/c1-4-27-19(26)16-15(9(2)23)10(3)29-17(16)22-14(24)8-28-18(25)12-6-5-11(21)7-13(12)20/h5-7H,4,8H2,1-3H3,(H,22,24).
What are the key properties of ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 470.25 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 55393570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).