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

C23H20ClNO5 — CID 10093938

IUPAC2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClNO5/c1-13-9-18(25-22(27)23(28)29)10-14(2)21(13)30-19-7-8-20(26)16(12-19)11-15-3-5-17(24)6-4-15/h3-10,12,26H,11H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyRMLCYFMXRWOBAA-UHFFFAOYSA-N
MW425.87 g/mol
LogP5.07
Rot. Bonds5

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

2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 10093938) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID10093938
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Name2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClNO5/c1-13-9-18(25-22(27)23(28)29)10-14(2)21(13)30-19-7-8-20(26)16(12-19)11-15-3-5-17(24)6-4-15/h3-10,12,26H,11H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyRMLCYFMXRWOBAA-UHFFFAOYSA-N
XLogP5.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.07
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
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-{3,5-Dichloro-4-[3-(4-fluoro-benzyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 10003879
N-{3,5-Dichloro-4-[3-(4-chloro-benzyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 10367292
N-[4-(3-Isopropyl-4-methoxy-phenoxy)-3,5-dimethyl-phenyl]-oxalamic acid methyl ester
CID 10451861
2-[4-(3-Ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030093
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-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (CID 10093938) is 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is RMLCYFMXRWOBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5/c1-13-9-18(25-22(27)23(28)29)10-14(2)21(13)30-19-7-8-20(26)16(12-19)11-15-3-5-17(24)6-4-15/h3-10,12,26H,11H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 425.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 10093938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).