[2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate

C17H16N2O2 — CID 174764559

IUPAC[2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate
SMILESO=COCC(Cc1cccc2ccccc12)c1cnc[nH]1
InChIInChI=1S/C17H16N2O2/c20-12-21-10-15(17-9-18-11-19-17)8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,9,11-12,15H,8,10H2,(H,18,19)
InChIKeyDRAJTXZTFJBMOS-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.06
Rot. Bonds6

About [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate

[2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate (PubChem CID 174764559) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate.

Molecular Properties

Compound Name[2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate
PubChem CID174764559
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name[2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate
SMILESO=COCC(Cc1cccc2ccccc12)c1cnc[nH]1
InChIInChI=1S/C17H16N2O2/c20-12-21-10-15(17-9-18-11-19-17)8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,9,11-12,15H,8,10H2,(H,18,19)
InChIKeyDRAJTXZTFJBMOS-UHFFFAOYSA-N
XLogP3.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-imidazol-5-yl(naphthalen-1-yl)methanol
CID 10376336
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride
CID 44582648
[1H-imidazol-5-yl(phenyl)methyl] formate
CID 174651841
N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593545
methylcyclohexane;naphthalen-1-ylmethyl formate
CID 163395857
N-[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593532
(2S)-3-(1H-imidazol-5-yl)-2-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propyl]amino]propanamide
CID 67722966
formyl 2-naphthalen-1-ylacetate
CID 57137392
5-[1-(3-naphthalen-1-yl-4-nitropyrrol-1-yl)-3-phenylprop-2-enyl]-1H-imidazole
CID 174372254
1-[1-(1H-imidazol-5-yl)ethyl]isoquinoline
CID 59751466
(2-sulfanylphenyl)methyl formate
CID 59818998
2-naphthalen-1-ylacetaldehyde
CID 12570786

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate?
The IUPAC name of [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate (CID 174764559) is [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate.
What is the SMILES notation for [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate?
The canonical SMILES for [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate is O=COCC(Cc1cccc2ccccc12)c1cnc[nH]1.
What is the InChIKey of [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate?
The InChIKey is DRAJTXZTFJBMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-12-21-10-15(17-9-18-11-19-17)8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,9,11-12,15H,8,10H2,(H,18,19).
What are the key properties of [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate?
[2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate has a molecular weight of 280.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-5-yl)-3-naphthalen-1-ylpropyl] formate is sourced from PubChem (CID 174764559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).