3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid

C28H25NO4 — CID 174471705

IUPAC3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cc2ccc(O)c(C(=O)NCc3cccc4ccccc34)c2)cc1
InChIInChI=1S/C28H25NO4/c30-26-14-12-21(16-20-10-8-19(9-11-20)13-15-27(31)32)17-25(26)28(33)29-18-23-6-3-5-22-4-1-2-7-24(22)23/h1-12,14,17,30H,13,15-16,18H2,(H,29,33)(H,31,32)
InChIKeyGKUKJBZCFSBFFT-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.08
Rot. Bonds8

About 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid

3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid (PubChem CID 174471705) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid
PubChem CID174471705
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cc2ccc(O)c(C(=O)NCc3cccc4ccccc34)c2)cc1
InChIInChI=1S/C28H25NO4/c30-26-14-12-21(16-20-10-8-19(9-11-20)13-15-27(31)32)17-25(26)28(33)29-18-23-6-3-5-22-4-1-2-7-24(22)23/h1-12,14,17,30H,13,15-16,18H2,(H,29,33)(H,31,32)
InChIKeyGKUKJBZCFSBFFT-UHFFFAOYSA-N
XLogP5.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid (CID 174471705) is 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(Cc2ccc(O)c(C(=O)NCc3cccc4ccccc34)c2)cc1.
What is the InChIKey of 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid?
The InChIKey is GKUKJBZCFSBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c30-26-14-12-21(16-20-10-8-19(9-11-20)13-15-27(31)32)17-25(26)28(33)29-18-23-6-3-5-22-4-1-2-7-24(22)23/h1-12,14,17,30H,13,15-16,18H2,(H,29,33)(H,31,32).
What are the key properties of 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid?
3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid has a molecular weight of 439.51 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-hydroxy-3-(naphthalen-1-ylmethylcarbamoyl)phenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 174471705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).