6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one

C16H16N2O2 — CID 67730589

IUPAC6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one
SMILESO=C1CC=Cc2cc(OCCCc3cnc[nH]3)ccc21
InChIInChI=1S/C16H16N2O2/c19-16-5-1-3-12-9-14(6-7-15(12)16)20-8-2-4-13-10-17-11-18-13/h1,3,6-7,9-11H,2,4-5,8H2,(H,17,18)
InChIKeyBZGWLEVKOUAODZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.02
Rot. Bonds5

About 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one

6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one (PubChem CID 67730589) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one
PubChem CID67730589
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one
SMILESO=C1CC=Cc2cc(OCCCc3cnc[nH]3)ccc21
InChIInChI=1S/C16H16N2O2/c19-16-5-1-3-12-9-14(6-7-15(12)16)20-8-2-4-13-10-17-11-18-13/h1,3,6-7,9-11H,2,4-5,8H2,(H,17,18)
InChIKeyBZGWLEVKOUAODZ-UHFFFAOYSA-N
XLogP3.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one?
The IUPAC name of 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one (CID 67730589) is 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one.
What is the SMILES notation for 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one?
The canonical SMILES for 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one is O=C1CC=Cc2cc(OCCCc3cnc[nH]3)ccc21.
What is the InChIKey of 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one?
The InChIKey is BZGWLEVKOUAODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-16-5-1-3-12-9-14(6-7-15(12)16)20-8-2-4-13-10-17-11-18-13/h1,3,6-7,9-11H,2,4-5,8H2,(H,17,18).
What are the key properties of 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one?
6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one has a molecular weight of 268.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one is sourced from PubChem (CID 67730589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).