4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one

C18H14ClN4O4+ — CID 42599263

IUPAC4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCCOc1ccc(-[n+]2[nH]oc(=O)c2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H13ClN4O4/c1-2-25-14-9-7-13(8-10-14)23-15(18(24)27-22-23)17-21-20-16(26-17)11-3-5-12(19)6-4-11/h3-10H,2H2,1H3/p+1
InChIKeyZOTJEDLDKHRLGI-UHFFFAOYSA-O
MW385.79 g/mol
LogP3.01
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 42599263) has the molecular formula C18H14ClN4O4+ and a molecular weight of 385.79 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID42599263
Molecular FormulaC18H14ClN4O4+
Molecular Weight385.79 g/mol
Exact Mass385.07
IUPAC Name4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCCOc1ccc(-[n+]2[nH]oc(=O)c2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H13ClN4O4/c1-2-25-14-9-7-13(8-10-14)23-15(18(24)27-22-23)17-21-20-16(26-17)11-3-5-12(19)6-4-11/h3-10H,2H2,1H3/p+1
InChIKeyZOTJEDLDKHRLGI-UHFFFAOYSA-O
XLogP3.01
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-4-[5-[4-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]-2H-oxadiazol-3-ium-5-one
CID 42598309
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 5121950
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 8719964
4-[3-[(4-chlorophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 10719183
[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159231
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
CID 8705888
1-(4-chlorophenyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclopentane-1-carboxamide
CID 43975595
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
2-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55043972
N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 16854371
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 42599263) is 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one is CCOc1ccc(-[n+]2[nH]oc(=O)c2-c2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is ZOTJEDLDKHRLGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13ClN4O4/c1-2-25-14-9-7-13(8-10-14)23-15(18(24)27-22-23)17-21-20-16(26-17)11-3-5-12(19)6-4-11/h3-10H,2H2,1H3/p+1.
What are the key properties of 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 385.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-ethoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 42599263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).