ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate

C14H13ClFNO5 — CID 140833684

IUPACethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate
SMILESCCOC(=O)NC1=C(O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C14H13ClFNO5/c1-3-21-13(20)17-12-10(18)11(19)14(2,22-12)7-4-5-8(15)9(16)6-7/h4-6,18H,3H2,1-2H3,(H,17,20)
InChIKeyWNQYENASMUALPX-UHFFFAOYSA-N
MW329.71 g/mol
LogP2.77
Rot. Bonds3

About ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate

ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate (PubChem CID 140833684) has the molecular formula C14H13ClFNO5 and a molecular weight of 329.71 g/mol. Its IUPAC name is ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate
PubChem CID140833684
Molecular FormulaC14H13ClFNO5
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Nameethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate
SMILESCCOC(=O)NC1=C(O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C14H13ClFNO5/c1-3-21-13(20)17-12-10(18)11(19)14(2,22-12)7-4-5-8(15)9(16)6-7/h4-6,18H,3H2,1-2H3,(H,17,20)
InChIKeyWNQYENASMUALPX-UHFFFAOYSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chloro-phenyl)-5-imino-2,5-dihydro-furan-3,4-diol
CID 44384096
[2-Amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080312
5-Amino-2-(4-fluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90080593
[2-Amino-5-(4-chloro-3-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080619
[2-Amino-5-(5-chloro-2-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90080704
[2-Amino-5-(5-chloro-2-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080728
[2-Amino-5-(4-chloro-2-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080846
[2-Amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90080890
[2-Amino-5-(2-chloro-6-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080977
5-Amino-2-(2-fluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90080994
[2-Amino-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90081009
5-Amino-2-(2-chloro-6-fluorophenyl)-4-hydroxyfuran-3-one
CID 90081106

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate?
The IUPAC name of ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate (CID 140833684) is ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate is CCOC(=O)NC1=C(O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate?
The InChIKey is WNQYENASMUALPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO5/c1-3-21-13(20)17-12-10(18)11(19)14(2,22-12)7-4-5-8(15)9(16)6-7/h4-6,18H,3H2,1-2H3,(H,17,20).
What are the key properties of ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate?
ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate has a molecular weight of 329.71 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(4-chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]carbamate is sourced from PubChem (CID 140833684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).