3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid

C28H25NO4 — CID 23017216

IUPAC3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H25NO4/c30-27(31)16-15-22-14-13-20(19-33-24-10-2-1-3-11-24)17-26(22)28(32)29-18-23-9-6-8-21-7-4-5-12-25(21)23/h1-14,17H,15-16,18-19H2,(H,29,32)(H,30,31)
InChIKeySUQUIWQFSXZDOM-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.37
Rot. Bonds9

About 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017216) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017216
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H25NO4/c30-27(31)16-15-22-14-13-20(19-33-24-10-2-1-3-11-24)17-26(22)28(32)29-18-23-9-6-8-21-7-4-5-12-25(21)23/h1-14,17H,15-16,18-19H2,(H,29,32)(H,30,31)
InChIKeySUQUIWQFSXZDOM-UHFFFAOYSA-N
XLogP5.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017216) is 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12.
What is the InChIKey of 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is SUQUIWQFSXZDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c30-27(31)16-15-22-14-13-20(19-33-24-10-2-1-3-11-24)17-26(22)28(32)29-18-23-9-6-8-21-7-4-5-12-25(21)23/h1-14,17H,15-16,18-19H2,(H,29,32)(H,30,31).
What are the key properties of 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 439.51 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(naphthalen-1-ylmethylcarbamoyl)-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).