2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid

C18H19NO5 — CID 19030093

IUPAC2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCCc1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2C)ccc1O
InChIInChI=1S/C18H19NO5/c1-4-12-9-14(5-6-15(12)20)24-16-10(2)7-13(8-11(16)3)19-17(21)18(22)23/h5-9,20H,4H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyTXMCAUNWXFIDHX-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.39
Rot. Bonds4

About 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 19030093) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID19030093
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCCc1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2C)ccc1O
InChIInChI=1S/C18H19NO5/c1-4-12-9-14(5-6-15(12)20)24-16-10(2)7-13(8-11(16)3)19-17(21)18(22)23/h5-9,20H,4H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyTXMCAUNWXFIDHX-UHFFFAOYSA-N
XLogP3.39
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Axitirome
CID 166559
Cgs-23425
CID 9874938
2-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 9819350
2-(2-(tert-Butyl)phenoxy)-N-(4-hydroxyphenyl)acetamide
CID 2975850
Cgs 26214
CID 133077
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-diiodo-phenyl]-oxalamic acid
CID 9872716
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-oxalamic acid ethyl ester
CID 9929348
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-oxalamide
CID 9949928
N-{4-[3-(4-Chloro-benzyl)-4-hydroxy-phenoxy]-3,5-dimethyl-phenyl}-oxalamic acid
CID 10093938
N-[4-(3-Isopropyl-4-methoxy-phenoxy)-3,5-dimethyl-phenyl]-oxalamic acid methyl ester
CID 10451861
[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-diiodo-phenylamino]-acetic acid
CID 10460284
Benzyl 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate
CID 9910728

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid (CID 19030093) is 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid is CCc1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2C)ccc1O.
What is the InChIKey of 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is TXMCAUNWXFIDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-4-12-9-14(5-6-15(12)20)24-16-10(2)7-13(8-11(16)3)19-17(21)18(22)23/h5-9,20H,4H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 329.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 19030093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).