2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

C24H26N2O6 — CID 18614239

IUPAC2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)NC2CC3CCC2C3)c1
InChIInChI=1S/C24H26N2O6/c1-12-7-16(25-23(29)24(30)31)8-13(2)21(12)32-17-5-6-20(27)18(11-17)22(28)26-19-10-14-3-4-15(19)9-14/h5-8,11,14-15,19,27H,3-4,9-10H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)
InChIKeyZCECTIXXASANAF-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 18614239) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID18614239
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)NC2CC3CCC2C3)c1
InChIInChI=1S/C24H26N2O6/c1-12-7-16(25-23(29)24(30)31)8-13(2)21(12)32-17-5-6-20(27)18(11-17)22(28)26-19-10-14-3-4-15(19)9-14/h5-8,11,14-15,19,27H,3-4,9-10H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)
InChIKeyZCECTIXXASANAF-UHFFFAOYSA-N
XLogP3.74
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614253
N-(2-bicyclo[2.2.1]heptanyl)-5-[[5-chloro-7-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-4-yl]oxy]-2-hydroxybenzamide
CID 58885546
2-[4-[3-(3,3-dimethylpiperidine-1-carbonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614280
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041708
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-methylbenzamide
CID 82829980
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 22344981
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
N-(2-bicyclo[2.2.1]heptanyl)-2-fluoro-3-methylbenzamide
CID 80710467
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (CID 18614239) is 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)NC2CC3CCC2C3)c1.
What is the InChIKey of 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is ZCECTIXXASANAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-12-7-16(25-23(29)24(30)31)8-13(2)21(12)32-17-5-6-20(27)18(11-17)22(28)26-19-10-14-3-4-15(19)9-14/h5-8,11,14-15,19,27H,3-4,9-10H2,1-2H3,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 438.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).