[2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C20H15ClFNO5 — CID 140834400

IUPAC[2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)c2ccccc2)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C20H15ClFNO5/c1-11(24)27-16-17(25)20(2,13-8-9-14(21)15(22)10-13)28-19(16)23-18(26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,23,26)
InChIKeyDVTVBYLIXWTBDM-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.46
Rot. Bonds4

About [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834400) has the molecular formula C20H15ClFNO5 and a molecular weight of 403.79 g/mol. Its IUPAC name is [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834400
Molecular FormulaC20H15ClFNO5
Molecular Weight403.79 g/mol
Exact Mass403.06
IUPAC Name[2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)c2ccccc2)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C20H15ClFNO5/c1-11(24)27-16-17(25)20(2,13-8-9-14(21)15(22)10-13)28-19(16)23-18(26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,23,26)
InChIKeyDVTVBYLIXWTBDM-UHFFFAOYSA-N
XLogP3.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834400) is [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(NC(=O)c2ccccc2)OC(C)(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is DVTVBYLIXWTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO5/c1-11(24)27-16-17(25)20(2,13-8-9-14(21)15(22)10-13)28-19(16)23-18(26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,23,26).
What are the key properties of [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 403.79 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).