1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea

C21H24Cl2N2O3 — CID 10047904

IUPAC1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1ccc(OC2CCOC2)c(NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H24Cl2N2O3/c1-21(2,3)13-7-8-18(28-14-9-10-27-12-14)17(11-13)25-20(26)24-16-6-4-5-15(22)19(16)23/h4-8,11,14H,9-10,12H2,1-3H3,(H2,24,25,26)
InChIKeyAUWOOQSOMNALEH-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.10
Rot. Bonds4

About 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 10047904) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea
PubChem CID10047904
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Name1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1ccc(OC2CCOC2)c(NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H24Cl2N2O3/c1-21(2,3)13-7-8-18(28-14-9-10-27-12-14)17(11-13)25-20(26)24-16-6-4-5-15(22)19(16)23/h4-8,11,14H,9-10,12H2,1-3H3,(H2,24,25,26)
InChIKeyAUWOOQSOMNALEH-UHFFFAOYSA-N
XLogP6.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea (CID 10047904) is 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1ccc(OC2CCOC2)c(NC(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is AUWOOQSOMNALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-21(2,3)13-7-8-18(28-14-9-10-27-12-14)17(11-13)25-20(26)24-16-6-4-5-15(22)19(16)23/h4-8,11,14H,9-10,12H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 423.34 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 10047904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).