5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole

C16H15ClN2O2 — CID 54847026

IUPAC5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc2ccccc2c1-c1noc(CCl)n1
InChIInChI=1S/C16H15ClN2O2/c1-10(2)20-13-8-7-11-5-3-4-6-12(11)15(13)16-18-14(9-17)21-19-16/h3-8,10H,9H2,1-2H3
InChIKeyAEGNMPFRRVRNSK-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.42
Rot. Bonds4

About 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole (PubChem CID 54847026) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole
PubChem CID54847026
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc2ccccc2c1-c1noc(CCl)n1
InChIInChI=1S/C16H15ClN2O2/c1-10(2)20-13-8-7-11-5-3-4-6-12(11)15(13)16-18-14(9-17)21-19-16/h3-8,10H,9H2,1-2H3
InChIKeyAEGNMPFRRVRNSK-UHFFFAOYSA-N
XLogP4.42
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole
CID 54847485
3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole
CID 54847487
5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 16779156
2-propan-2-yloxynaphthalen-1-ol
CID 23272530
5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 97057636
trifluoro-(2-propan-2-yloxynaphthalen-1-yl)boranuide
CID 63677449
5-(chloromethyl)-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 145064896
trimethyl-[1-(2-trimethylsilyloxynaphthalen-1-yl)naphthalen-2-yl]oxysilane
CID 53486788
5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole
CID 124583976
4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one
CID 82263061
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 68771112
N-methyl-2-(2-propan-2-yloxynaphthalen-1-yl)ethanamine
CID 82550374

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole (CID 54847026) is 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole is CC(C)Oc1ccc2ccccc2c1-c1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole?
The InChIKey is AEGNMPFRRVRNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-10(2)20-13-8-7-11-5-3-4-6-12(11)15(13)16-18-14(9-17)21-19-16/h3-8,10H,9H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole has a molecular weight of 302.76 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 54847026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).