2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid

C21H14Cl2FNO5 — CID 10003879

IUPAC2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO5/c22-16-9-14(25-20(27)21(28)29)10-17(23)19(16)30-15-5-6-18(26)12(8-15)7-11-1-3-13(24)4-2-11/h1-6,8-10,26H,7H2,(H,25,27)(H,28,29)
InChIKeyRBTLTWAJLHVMTF-UHFFFAOYSA-N
MW450.25 g/mol
LogP5.24
Rot. Bonds5

About 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid

2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (PubChem CID 10003879) has the molecular formula C21H14Cl2FNO5 and a molecular weight of 450.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
PubChem CID10003879
Molecular FormulaC21H14Cl2FNO5
Molecular Weight450.25 g/mol
Exact Mass449.02
IUPAC Name2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO5/c22-16-9-14(25-20(27)21(28)29)10-17(23)19(16)30-15-5-6-18(26)12(8-15)7-11-1-3-13(24)4-2-11/h1-6,8-10,26H,7H2,(H,25,27)(H,28,29)
InChIKeyRBTLTWAJLHVMTF-UHFFFAOYSA-N
XLogP5.24
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.25
LogP ≤ 55.24
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

N-(4-{[4'-(Carbamoylamino)-6-Hydroxybiphenyl-3-Yl]oxy}-3,5-Dichlorophenyl)propanamide
CID 119025613
5'-[2,6-Dichloro-4-(Propanoylamino)phenoxy]-2'-Hydroxybiphenyl-4-Carboxamide
CID 119025614
N-{4-[3-(4-Chloro-benzyl)-4-hydroxy-phenoxy]-3,5-dimethyl-phenyl}-oxalamic acid
CID 10093938
N-{3,5-Dichloro-4-[3-(4-chloro-benzyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 10367292
N-{3,5-Dichloro-4-[3-(4-fluoro-benzoyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 11754164
2-[4-[3-(2-Chlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 44290517
2-[4-[3-(3-Chlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 44290532
N-[3,5-Dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-oxalamic acid
CID 9843035
N-[3,5-Difluoro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-oxalamic acid
CID 9906433
N-(3,5-Dichloro-4-{3-[(4-chloro-phenyl)-hydroxy-methyl]-4-hydroxy-phenoxy}-phenyl)-oxalamic acid
CID 10028223
[3,5-Dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenylamino]-acetic acid
CID 10044626
N-{3,5-Dichloro-4-[3-(4-chloro-benzoyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 10367903

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (CID 10003879) is 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The InChIKey is RBTLTWAJLHVMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FNO5/c22-16-9-14(25-20(27)21(28)29)10-17(23)19(16)30-15-5-6-18(26)12(8-15)7-11-1-3-13(24)4-2-11/h1-6,8-10,26H,7H2,(H,25,27)(H,28,29).
What are the key properties of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid has a molecular weight of 450.25 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 10003879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).