2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid

C26H28FNO4 — CID 147747458

IUPAC2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
SMILESCCCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H28FNO4/c1-4-10-31-22-11-17(2)26(18(3)12-22)20-7-5-6-19(13-20)15-28-21-8-9-24(23(27)14-21)32-16-25(29)30/h5-9,11-14,28H,4,10,15-16H2,1-3H3,(H,29,30)
InChIKeyHBNXSLKZUGSSQM-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.97
Rot. Bonds10

About 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid

2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid (PubChem CID 147747458) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
PubChem CID147747458
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
SMILESCCCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H28FNO4/c1-4-10-31-22-11-17(2)26(18(3)12-22)20-7-5-6-19(13-20)15-28-21-8-9-24(23(27)14-21)32-16-25(29)30/h5-9,11-14,28H,4,10,15-16H2,1-3H3,(H,29,30)
InChIKeyHBNXSLKZUGSSQM-UHFFFAOYSA-N
XLogP5.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid hydrochloride
CID 57413376
2-[4-[2-(3-Tert-butylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid
CID 122189683
2-[4-[2-(3,4-Dimethylphenoxy)propanoylamino]-2-fluorophenoxy]acetic acid
CID 122189737
2-[2-Fluoro-4-[[3-(2-methyl-4-propoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146695343
2-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 146763588
2-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 147146439
2-[4-[[3-(4-Ethoxy-2-methylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147329931
2-[2-Fluoro-4-[[3-(2-propan-2-ylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 148173135
2-[2-Fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenoxy]acetic acid
CID 148485044
2-[4-[[3-(4-Ethoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 149144496
2-[4-[[3-(2-Chlorophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 149454889
2-[2-Fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
CID 153213696

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid (CID 147747458) is 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid is CCCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The InChIKey is HBNXSLKZUGSSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-4-10-31-22-11-17(2)26(18(3)12-22)20-7-5-6-19(13-20)15-28-21-8-9-24(23(27)14-21)32-16-25(29)30/h5-9,11-14,28H,4,10,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid has a molecular weight of 437.51 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 147747458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).