1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

C24H19Cl3N4O3 — CID 2798103

IUPAC1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3c(-c4c(Cl)cccc4Cl)noc3C)cn2)cc(C)c1Cl
InChIInChI=1S/C24H19Cl3N4O3/c1-12-9-16(10-13(2)21(12)27)33-19-8-7-15(11-28-19)29-24(32)30-22-14(3)34-31-23(22)20-17(25)5-4-6-18(20)26/h4-11H,1-3H3,(H2,29,30,32)
InChIKeyBBLDIRFTSVQPCN-UHFFFAOYSA-N
MW517.80 g/mol
LogP8.06
Rot. Bonds5

About 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (PubChem CID 2798103) has the molecular formula C24H19Cl3N4O3 and a molecular weight of 517.80 g/mol. Its IUPAC name is 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.

Molecular Properties

Compound Name1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
PubChem CID2798103
Molecular FormulaC24H19Cl3N4O3
Molecular Weight517.80 g/mol
Exact Mass516.05
IUPAC Name1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3c(-c4c(Cl)cccc4Cl)noc3C)cn2)cc(C)c1Cl
InChIInChI=1S/C24H19Cl3N4O3/c1-12-9-16(10-13(2)21(12)27)33-19-8-7-15(11-28-19)29-24(32)30-22-14(3)34-31-23(22)20-17(25)5-4-6-18(20)26/h4-11H,1-3H3,(H2,29,30,32)
InChIKeyBBLDIRFTSVQPCN-UHFFFAOYSA-N
XLogP8.06
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The IUPAC name of 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea (CID 2798103) is 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea.
What is the SMILES notation for 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The canonical SMILES for 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3c(-c4c(Cl)cccc4Cl)noc3C)cn2)cc(C)c1Cl.
What is the InChIKey of 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
The InChIKey is BBLDIRFTSVQPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4O3/c1-12-9-16(10-13(2)21(12)27)33-19-8-7-15(11-28-19)29-24(32)30-22-14(3)34-31-23(22)20-17(25)5-4-6-18(20)26/h4-11H,1-3H3,(H2,29,30,32).
What are the key properties of 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea?
1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea has a molecular weight of 517.80 g/mol, XLogP of 8.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]-3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea is sourced from PubChem (CID 2798103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).