5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one

C19H22N3O3+ — CID 7451792

IUPAC5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(-c2nn(CC[NH+]3CCCC3)c(=O)o2)c2ccccc12
InChIInChI=1S/C19H21N3O3/c1-24-17-9-8-16(14-6-2-3-7-15(14)17)18-20-22(19(23)25-18)13-12-21-10-4-5-11-21/h2-3,6-9H,4-5,10-13H2,1H3/p+1
InChIKeyRHBHCMUJYIQOTA-UHFFFAOYSA-O
MW340.40 g/mol
LogP1.34
Rot. Bonds5

About 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one

5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one (PubChem CID 7451792) has the molecular formula C19H22N3O3+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one
PubChem CID7451792
Molecular FormulaC19H22N3O3+
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(-c2nn(CC[NH+]3CCCC3)c(=O)o2)c2ccccc12
InChIInChI=1S/C19H21N3O3/c1-24-17-9-8-16(14-6-2-3-7-15(14)17)18-20-22(19(23)25-18)13-12-21-10-4-5-11-21/h2-3,6-9H,4-5,10-13H2,1H3/p+1
InChIKeyRHBHCMUJYIQOTA-UHFFFAOYSA-O
XLogP1.34
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one (CID 7451792) is 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one is COc1ccc(-c2nn(CC[NH+]3CCCC3)c(=O)o2)c2ccccc12.
What is the InChIKey of 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one?
The InChIKey is RHBHCMUJYIQOTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O3/c1-24-17-9-8-16(14-6-2-3-7-15(14)17)18-20-22(19(23)25-18)13-12-21-10-4-5-11-21/h2-3,6-9H,4-5,10-13H2,1H3/p+1.
What are the key properties of 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one?
5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one has a molecular weight of 340.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxynaphthalen-1-yl)-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 7451792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).