2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid

C19H19ClN2O6 — CID 18614082

IUPAC2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
SMILESCCN(C)C(=O)c1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C19H19ClN2O6/c1-4-22(3)18(25)13-9-12(5-6-15(13)23)28-16-10(2)7-11(8-14(16)20)21-17(24)19(26)27/h5-9,23H,4H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyIEUGMMDXKUMEGQ-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.26
Rot. Bonds5

About 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid

2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid (PubChem CID 18614082) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
PubChem CID18614082
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
SMILESCCN(C)C(=O)c1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C19H19ClN2O6/c1-4-22(3)18(25)13-9-12(5-6-15(13)23)28-16-10(2)7-11(8-14(16)20)21-17(24)19(26)27/h5-9,23H,4H2,1-3H3,(H,21,24)(H,26,27)
InChIKeyIEUGMMDXKUMEGQ-UHFFFAOYSA-N
XLogP3.26
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614253
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344945
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
CID 18614122
2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
CID 18614115
3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 69259643
2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614239
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 22344981
2-[4-[3-(3,3-dimethylpiperidine-1-carbonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614280

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid (CID 18614082) is 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid is CCN(C)C(=O)c1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
The InChIKey is IEUGMMDXKUMEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-4-22(3)18(25)13-9-12(5-6-15(13)23)28-16-10(2)7-11(8-14(16)20)21-17(24)19(26)27/h5-9,23H,4H2,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid has a molecular weight of 406.82 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).