3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid

C26H29NO4 — CID 23017744

IUPAC3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CN2CCOCC2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C26H29NO4/c28-26(29)10-9-23-8-6-21(19-27-12-15-30-16-13-27)18-25(23)31-14-11-20-5-7-22-3-1-2-4-24(22)17-20/h1-8,17-18H,9-16,19H2,(H,28,29)
InChIKeyJPMYTILRJOOTLZ-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.31
Rot. Bonds9

About 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid

3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid (PubChem CID 23017744) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
PubChem CID23017744
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CN2CCOCC2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C26H29NO4/c28-26(29)10-9-23-8-6-21(19-27-12-15-30-16-13-27)18-25(23)31-14-11-20-5-7-22-3-1-2-4-24(22)17-20/h1-8,17-18H,9-16,19H2,(H,28,29)
InChIKeyJPMYTILRJOOTLZ-UHFFFAOYSA-N
XLogP4.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid (CID 23017744) is 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid is O=C(O)CCc1ccc(CN2CCOCC2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid?
The InChIKey is JPMYTILRJOOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c28-26(29)10-9-23-8-6-21(19-27-12-15-30-16-13-27)18-25(23)31-14-11-20-5-7-22-3-1-2-4-24(22)17-20/h1-8,17-18H,9-16,19H2,(H,28,29).
What are the key properties of 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid?
3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid has a molecular weight of 419.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 23017744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).