2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid

C25H26FNO4 — CID 155558177

IUPAC2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNc2cccc(OC(C)(C)C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H26FNO4/c1-17-13-19(9-12-23(17)30-16-18-7-10-20(26)11-8-18)15-27-21-5-4-6-22(14-21)31-25(2,3)24(28)29/h4-14,27H,15-16H2,1-3H3,(H,28,29)
InChIKeyBLWYNXRQWCMOPF-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.57
Rot. Bonds9

About 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid

2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid (PubChem CID 155558177) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid
PubChem CID155558177
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNc2cccc(OC(C)(C)C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H26FNO4/c1-17-13-19(9-12-23(17)30-16-18-7-10-20(26)11-8-18)15-27-21-5-4-6-22(14-21)31-25(2,3)24(28)29/h4-14,27H,15-16H2,1-3H3,(H,28,29)
InChIKeyBLWYNXRQWCMOPF-UHFFFAOYSA-N
XLogP5.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2-Fluoro-4-[[3-(2-methyl-4-propoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146695343
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-[4-[[3-(2,6-Dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147747458
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-[2-Fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
CID 153213696
2-[2-Fluoro-4-[[3-(2-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 155535186
2-[2-Fluoro-4-[[3-(2-methoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 155541840
US9249085, I(ag)
CID 89443554
US9249085, I(ao)
CID 89443827

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid (CID 155558177) is 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid is Cc1cc(CNc2cccc(OC(C)(C)C(=O)O)c2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The InChIKey is BLWYNXRQWCMOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-17-13-19(9-12-23(17)30-16-18-7-10-20(26)11-8-18)15-27-21-5-4-6-22(14-21)31-25(2,3)24(28)29/h4-14,27H,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid?
2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid has a molecular weight of 423.48 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 155558177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).