5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea

C25H31Cl3N4O4 — CID 70137106

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.Cc1ccc(NC(=O)N(C)C)cc1Cl
InChIInChI=1S/C15H18Cl2N2O3.C10H13ClN2O/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h6-8H,1-5H3;4-6H,1-3H3,(H,12,14)
InChIKeyCYGNKZKUOIHBCA-UHFFFAOYSA-N
MW557.91 g/mol
LogP6.96
Rot. Bonds4

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea (PubChem CID 70137106) has the molecular formula C25H31Cl3N4O4 and a molecular weight of 557.91 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
PubChem CID70137106
Molecular FormulaC25H31Cl3N4O4
Molecular Weight557.91 g/mol
Exact Mass556.14
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.Cc1ccc(NC(=O)N(C)C)cc1Cl
InChIInChI=1S/C15H18Cl2N2O3.C10H13ClN2O/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h6-8H,1-5H3;4-6H,1-3H3,(H,12,14)
InChIKeyCYGNKZKUOIHBCA-UHFFFAOYSA-N
XLogP6.96
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.91
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea (CID 70137106) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.Cc1ccc(NC(=O)N(C)C)cc1Cl.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea?
The InChIKey is CYGNKZKUOIHBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C10H13ClN2O/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h6-8H,1-5H3;4-6H,1-3H3,(H,12,14).
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea has a molecular weight of 557.91 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea is sourced from PubChem (CID 70137106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).