2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

C25H27NO5 — CID 139501076

IUPAC2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-25(2,24(27)28)31-23-6-4-5-20(15-23)26-16-18-7-13-22(14-8-18)30-17-19-9-11-21(29-3)12-10-19/h4-15,26H,16-17H2,1-3H3,(H,27,28)
InChIKeyQRSBSLXUFXAHEI-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.13
Rot. Bonds10

About 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (PubChem CID 139501076) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
PubChem CID139501076
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-25(2,24(27)28)31-23-6-4-5-20(15-23)26-16-18-7-13-22(14-8-18)30-17-19-9-11-21(29-3)12-10-19/h4-15,26H,16-17H2,1-3H3,(H,27,28)
InChIKeyQRSBSLXUFXAHEI-UHFFFAOYSA-N
XLogP5.13
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US9249085, I(ag)
CID 89443554
US9249085, I(ao)
CID 89443827
US9249085, I(al)
CID 89443871
oxalic acid;N-[[4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]methyl]aniline
CID 44285325
2-[3-[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 155558177
2-[3-[[4-[(4-Chlorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501074
2-Methyl-2-[3-[(4-phenylmethoxyphenyl)methylamino]phenoxy]propanoic acid
CID 139501075
2-[3-[[4-[(3,5-Difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501077
2-[3-[[2,4-Bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501208
2-[2,4-Difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 71515514
2-[3-[[2-Fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 71515515
2-[2,4-Difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 71515516

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (CID 139501076) is 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1.
What is the InChIKey of 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The InChIKey is QRSBSLXUFXAHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-25(2,24(27)28)31-23-6-4-5-20(15-23)26-16-18-7-13-22(14-8-18)30-17-19-9-11-21(29-3)12-10-19/h4-15,26H,16-17H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid has a molecular weight of 421.49 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139501076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).