[5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate

C16H16ClNO6 — CID 140681888

IUPAC[5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1(c2ccc(Cl)cc2)OC(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C16H16ClNO6/c1-4-22-15(21)18-16(11-5-7-12(17)8-6-11)14(20)13(9(2)24-16)23-10(3)19/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyMLQNWBPBNFTNEK-UHFFFAOYSA-N
MW353.76 g/mol
LogP2.63
Rot. Bonds4

About [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate

[5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140681888) has the molecular formula C16H16ClNO6 and a molecular weight of 353.76 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate
PubChem CID140681888
Molecular FormulaC16H16ClNO6
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Name[5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1(c2ccc(Cl)cc2)OC(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C16H16ClNO6/c1-4-22-15(21)18-16(11-5-7-12(17)8-6-11)14(20)13(9(2)24-16)23-10(3)19/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyMLQNWBPBNFTNEK-UHFFFAOYSA-N
XLogP2.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-Chlorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 118262108
[2-Benzamido-5-(4-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 118262110
[2-amino-5-(4-chlorophenyl)-4-oxofuran-3-yl] N-benzylcarbamate
CID 137385076
[5-(4-Chlorophenyl)-5-(ethylsulfonylamino)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681884
[5-Acetamido-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681885
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]benzamide
CID 140681886
[5-(4-Chlorophenyl)-5-(methanesulfonamido)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681889
[5-(4-Chlorophenyl)-2-methyl-4-oxo-5-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate
CID 140681890
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]acetamide
CID 140681891
[5-(4-Chlorophenyl)-5-(2,5-dioxopyrrolidin-1-yl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681897
ethyl N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]carbamate
CID 140681898
[5-Benzamido-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681899

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate (CID 140681888) is [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate is CCOC(=O)NC1(c2ccc(Cl)cc2)OC(C)=C(OC(C)=O)C1=O.
What is the InChIKey of [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is MLQNWBPBNFTNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO6/c1-4-22-15(21)18-16(11-5-7-12(17)8-6-11)14(20)13(9(2)24-16)23-10(3)19/h5-8H,4H2,1-3H3,(H,18,21).
What are the key properties of [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 353.76 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140681888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).