3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid

C28H25NO4 — CID 23017411

IUPAC3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
SMILESCC(NC(=O)c1cc(Oc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C28H25NO4/c1-19(24-13-7-9-20-8-5-6-12-25(20)24)29-28(32)26-18-23(33-22-10-3-2-4-11-22)16-14-21(26)15-17-27(30)31/h2-14,16,18-19H,15,17H2,1H3,(H,29,32)(H,30,31)
InChIKeyNHGWCLKIVFBVFP-UHFFFAOYSA-N
MW439.51 g/mol
LogP6.14
Rot. Bonds8

About 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid

3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid (PubChem CID 23017411) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
PubChem CID23017411
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
SMILESCC(NC(=O)c1cc(Oc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C28H25NO4/c1-19(24-13-7-9-20-8-5-6-12-25(20)24)29-28(32)26-18-23(33-22-10-3-2-4-11-22)16-14-21(26)15-17-27(30)31/h2-14,16,18-19H,15,17H2,1H3,(H,29,32)(H,30,31)
InChIKeyNHGWCLKIVFBVFP-UHFFFAOYSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid (CID 23017411) is 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid is CC(NC(=O)c1cc(Oc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid?
The InChIKey is NHGWCLKIVFBVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-19(24-13-7-9-20-8-5-6-12-25(20)24)29-28(32)26-18-23(33-22-10-3-2-4-11-22)16-14-21(26)15-17-27(30)31/h2-14,16,18-19H,15,17H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid?
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid has a molecular weight of 439.51 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid is sourced from PubChem (CID 23017411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).