2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid

C25H26FNO4 — CID 89443871

IUPAC2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid
SMILESCOc1c(C)cc(-c2cccc(F)c2)cc1CNc1c(C)ccc(OCC(=O)O)c1C
InChIInChI=1S/C25H26FNO4/c1-15-8-9-22(31-14-23(28)29)17(3)24(15)27-13-20-11-19(10-16(2)25(20)30-4)18-6-5-7-21(26)12-18/h5-12,27H,13-14H2,1-4H3,(H,28,29)
InChIKeyHBMYILVYHNTQJZ-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.50
Rot. Bonds8

About 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid

2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid (PubChem CID 89443871) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid
PubChem CID89443871
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid
SMILESCOc1c(C)cc(-c2cccc(F)c2)cc1CNc1c(C)ccc(OCC(=O)O)c1C
InChIInChI=1S/C25H26FNO4/c1-15-8-9-22(31-14-23(28)29)17(3)24(15)27-13-20-11-19(10-16(2)25(20)30-4)18-6-5-7-21(26)12-18/h5-12,27H,13-14H2,1-4H3,(H,28,29)
InChIKeyHBMYILVYHNTQJZ-UHFFFAOYSA-N
XLogP5.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid (CID 89443871) is 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid is COc1c(C)cc(-c2cccc(F)c2)cc1CNc1c(C)ccc(OCC(=O)O)c1C.
What is the InChIKey of 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
The InChIKey is HBMYILVYHNTQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-15-8-9-22(31-14-23(28)29)17(3)24(15)27-13-20-11-19(10-16(2)25(20)30-4)18-6-5-7-21(26)12-18/h5-12,27H,13-14H2,1-4H3,(H,28,29).
What are the key properties of 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid?
2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid has a molecular weight of 423.48 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(3-fluorophenyl)-2-methoxy-3-methylphenyl]methylamino]-2,4-dimethylphenoxy]acetic acid is sourced from PubChem (CID 89443871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).