4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid

C27H26N2O3 — CID 25157855

IUPAC4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCCN(c2ccc3ccccc3c2)c2ccccn2)cc1
InChIInChI=1S/C27H26N2O3/c30-27(31)10-5-6-21-11-15-25(16-12-21)32-19-18-29(26-9-3-4-17-28-26)24-14-13-22-7-1-2-8-23(22)20-24/h1-4,7-9,11-17,20H,5-6,10,18-19H2,(H,30,31)
InChIKeyMYZRMXWIZWZFIH-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.86
Rot. Bonds10

About 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid

4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid (PubChem CID 25157855) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid
PubChem CID25157855
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCCN(c2ccc3ccccc3c2)c2ccccn2)cc1
InChIInChI=1S/C27H26N2O3/c30-27(31)10-5-6-21-11-15-25(16-12-21)32-19-18-29(26-9-3-4-17-28-26)24-14-13-22-7-1-2-8-23(22)20-24/h1-4,7-9,11-17,20H,5-6,10,18-19H2,(H,30,31)
InChIKeyMYZRMXWIZWZFIH-UHFFFAOYSA-N
XLogP5.86
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid (CID 25157855) is 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCCN(c2ccc3ccccc3c2)c2ccccn2)cc1.
What is the InChIKey of 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid?
The InChIKey is MYZRMXWIZWZFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c30-27(31)10-5-6-21-11-15-25(16-12-21)32-19-18-29(26-9-3-4-17-28-26)24-14-13-22-7-1-2-8-23(22)20-24/h1-4,7-9,11-17,20H,5-6,10,18-19H2,(H,30,31).
What are the key properties of 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid?
4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid has a molecular weight of 426.52 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[naphthalen-2-yl(pyridin-2-yl)amino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 25157855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).