2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid

C31H33NO5 — CID 46845151

IUPAC2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cc(C(C)C(=O)O)ccc4c3)cc12
InChIInChI=1S/C31H33NO5/c1-21(31(34)35)25-8-9-27-19-28(13-11-26(27)18-25)36-16-3-4-17-37-29-12-10-23-6-5-7-24(30(23)20-29)14-15-32-22(2)33/h5-13,18-21H,3-4,14-17H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyYHLGAKNTVRCWMS-UHFFFAOYSA-N
MW499.61 g/mol
LogP6.10
Rot. Bonds12

About 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid

2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid (PubChem CID 46845151) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid
PubChem CID46845151
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cc(C(C)C(=O)O)ccc4c3)cc12
InChIInChI=1S/C31H33NO5/c1-21(31(34)35)25-8-9-27-19-28(13-11-26(27)18-25)36-16-3-4-17-37-29-12-10-23-6-5-7-24(30(23)20-29)14-15-32-22(2)33/h5-13,18-21H,3-4,14-17H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyYHLGAKNTVRCWMS-UHFFFAOYSA-N
XLogP6.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid (CID 46845151) is 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid is CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cc(C(C)C(=O)O)ccc4c3)cc12.
What is the InChIKey of 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid?
The InChIKey is YHLGAKNTVRCWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-21(31(34)35)25-8-9-27-19-28(13-11-26(27)18-25)36-16-3-4-17-37-29-12-10-23-6-5-7-24(30(23)20-29)14-15-32-22(2)33/h5-13,18-21H,3-4,14-17H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid?
2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 499.61 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 46845151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).