2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid

C22H18ClNO6 — CID 18614172

IUPAC2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c(COc2ccccc2)c1
InChIInChI=1S/C22H18ClNO6/c1-13-9-15(24-21(26)22(27)28)11-18(23)20(13)30-17-7-8-19(25)14(10-17)12-29-16-5-3-2-4-6-16/h2-11,25H,12H2,1H3,(H,24,26)(H,27,28)
InChIKeyOEZSGCVBSMPIBW-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.75
Rot. Bonds6

About 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid

2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid (PubChem CID 18614172) has the molecular formula C22H18ClNO6 and a molecular weight of 427.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
PubChem CID18614172
Molecular FormulaC22H18ClNO6
Molecular Weight427.84 g/mol
Exact Mass427.08
IUPAC Name2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c(COc2ccccc2)c1
InChIInChI=1S/C22H18ClNO6/c1-13-9-15(24-21(26)22(27)28)11-18(23)20(13)30-17-7-8-19(25)14(10-17)12-29-16-5-3-2-4-6-16/h2-11,25H,12H2,1H3,(H,24,26)(H,27,28)
InChIKeyOEZSGCVBSMPIBW-UHFFFAOYSA-N
XLogP4.75
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.75
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)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
CID 129199001
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
CID 18614115
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
CID 18614122
N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
CID 129210822
2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid
CID 18614227
2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 58885615
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide
CID 129256556

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid (CID 18614172) is 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c(COc2ccccc2)c1.
What is the InChIKey of 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid?
The InChIKey is OEZSGCVBSMPIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO6/c1-13-9-15(24-21(26)22(27)28)11-18(23)20(13)30-17-7-8-19(25)14(10-17)12-29-16-5-3-2-4-6-16/h2-11,25H,12H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid?
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid has a molecular weight of 427.84 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).