5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid

C16H16ClNO5 — CID 22666013

IUPAC5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid
SMILESCCOC(=O)C(Nc1ccccc1Cl)c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C16H16ClNO5/c1-3-22-16(21)14(18-12-7-5-4-6-11(12)17)13-8-10(15(19)20)9(2)23-13/h4-8,14,18H,3H2,1-2H3,(H,19,20)
InChIKeyOGXVPVUWUUGNCB-UHFFFAOYSA-N
MW337.76 g/mol
LogP3.66
Rot. Bonds6

About 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid

5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 22666013) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid
PubChem CID22666013
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid
SMILESCCOC(=O)C(Nc1ccccc1Cl)c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C16H16ClNO5/c1-3-22-16(21)14(18-12-7-5-4-6-11(12)17)13-8-10(15(19)20)9(2)23-13/h4-8,14,18H,3H2,1-2H3,(H,19,20)
InChIKeyOGXVPVUWUUGNCB-UHFFFAOYSA-N
XLogP3.66
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[1-(2-chloro-4-fluoroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylate
CID 10199999
ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
CID 114784506
ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate
CID 66430916
2-(2-chloroanilino)-2-(2-ethylphenyl)acetamide
CID 62416652
5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
CID 4237243
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
ethyl 2-(2-methoxyanilino)-2-phenylacetate
CID 13004503
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
2-(2-chloroanilino)-2-(2,4-dimethylphenyl)acetic acid
CID 60991251
ethyl 2-(2,4-dimethylanilino)-2-phenylacetate
CID 103600909
ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
N-(2-chlorophenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 2742876

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid (CID 22666013) is 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid is CCOC(=O)C(Nc1ccccc1Cl)c1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is OGXVPVUWUUGNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-3-22-16(21)14(18-12-7-5-4-6-11(12)17)13-8-10(15(19)20)9(2)23-13/h4-8,14,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid?
5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 22666013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).