1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea

C18H16Cl2N4O2 — CID 46321276

IUPAC1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H16Cl2N4O2/c1-2-9-21-18(25)22-13-6-3-11(4-7-13)16-23-17(26-24-16)14-8-5-12(19)10-15(14)20/h3-8,10H,2,9H2,1H3,(H2,21,22,25)
InChIKeyOBEOLSMLRIYZKH-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.24
Rot. Bonds5

About 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea

1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea (PubChem CID 46321276) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
PubChem CID46321276
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H16Cl2N4O2/c1-2-9-21-18(25)22-13-6-3-11(4-7-13)16-23-17(26-24-16)14-8-5-12(19)10-15(14)20/h3-8,10H,2,9H2,1H3,(H2,21,22,25)
InChIKeyOBEOLSMLRIYZKH-UHFFFAOYSA-N
XLogP5.24
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110324234
1-[2-(4-chlorophenyl)ethyl]-3-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778245
1-[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005886
1-[(2R)-butan-2-yl]-3-[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888716
3-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 1372272
1-[4-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 50778075
N-[3-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methoxyacetamide
CID 35521831
5-(2,4-dichlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 702922
4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 100559235
1-propyl-3-[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 53005885
1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005891
1-[4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778455

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The IUPAC name of 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea (CID 46321276) is 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The canonical SMILES for 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
The InChIKey is OBEOLSMLRIYZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-2-9-21-18(25)22-13-6-3-11(4-7-13)16-23-17(26-24-16)14-8-5-12(19)10-15(14)20/h3-8,10H,2,9H2,1H3,(H2,21,22,25).
What are the key properties of 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea?
1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea has a molecular weight of 391.26 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea is sourced from PubChem (CID 46321276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).