ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate

C14H14ClNO4 — CID 118194872

IUPACethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Cl)cc2C)OCC1=O
InChIInChI=1S/C14H14ClNO4/c1-3-19-14(18)12-11(17)7-20-13(12)16-10-5-4-9(15)6-8(10)2/h4-6,16H,3,7H2,1-2H3
InChIKeyHLVGBIGDEAYUNW-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate

ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate (PubChem CID 118194872) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate
PubChem CID118194872
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Nameethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Cl)cc2C)OCC1=O
InChIInChI=1S/C14H14ClNO4/c1-3-19-14(18)12-11(17)7-20-13(12)16-10-5-4-9(15)6-8(10)2/h4-6,16H,3,7H2,1-2H3
InChIKeyHLVGBIGDEAYUNW-UHFFFAOYSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate
CID 86708392
ethyl 2-[2-[2-(dimethylamino)ethoxy]-4-methylanilino]-4-oxofuran-3-carboxylate
CID 86708339
methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate
CID 174709737
potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride
CID 173403446
ethyl 4-oxo-2-(4-phenylmethoxyanilino)furan-3-carboxylate
CID 139075631
ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate
CID 86708360
ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
CID 4307615
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 2-[[2-(4-chloro-2-methylanilino)acetyl]amino]benzoate
CID 26507234
ethyl (4R)-4-[(5-chloro-2-methylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7447038
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate (CID 118194872) is ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(Cl)cc2C)OCC1=O.
What is the InChIKey of ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate?
The InChIKey is HLVGBIGDEAYUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-3-19-14(18)12-11(17)7-20-13(12)16-10-5-4-9(15)6-8(10)2/h4-6,16H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate?
ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate has a molecular weight of 295.72 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate is sourced from PubChem (CID 118194872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).