3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid

C23H17NO3 — CID 54582629

IUPAC3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
InChIInChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26)
InChIKeyXXLJKNIPVFEZHE-UHFFFAOYSA-N
MW355.39 g/mol
LogP5.09
Rot. Bonds5

About 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid

3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid (PubChem CID 54582629) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid
PubChem CID54582629
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
InChIInChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26)
InChIKeyXXLJKNIPVFEZHE-UHFFFAOYSA-N
XLogP5.09
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid (CID 54582629) is 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid?
The InChIKey is XXLJKNIPVFEZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c1-2-5-17(14-23(25)26)16-8-11-19(12-9-16)27-22-13-10-18(15-24)20-6-3-4-7-21(20)22/h3-4,6-13,17H,14H2,1H3,(H,25,26).
What are the key properties of 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid?
3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid has a molecular weight of 355.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]hex-4-ynoic acid is sourced from PubChem (CID 54582629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).