1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea

C26H30N2O3 — CID 10112746

About 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea

1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea (PubChem CID 10112746) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
• PubChem CID: 10112746
• Molecular Formula: C26H30N2O3
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.23
• IUPAC Name: 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
• SMILES: Cc1cc(C)cc(NC(=O)Nc2cc(C)c(Oc3ccc(O)c(C(C)C)c3)c(C)c2)c1
• InChI: InChI=1S/C26H30N2O3/c1-15(2)23-14-22(7-8-24(23)29)31-25-18(5)12-21(13-19(25)6)28-26(30)27-20-10-16(3)9-17(4)11-20/h7-15,29H,1-6H3,(H2,27,28,30)
• InChIKey: RKLMESKVIGHFFV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea?

The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea (CID 10112746) is 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea?

The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea is Cc1cc(C)cc(NC(=O)Nc2cc(C)c(Oc3ccc(O)c(C(C)C)c3)c(C)c2)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea?

The InChIKey is RKLMESKVIGHFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-15(2)23-14-22(7-8-24(23)29)31-25-18(5)12-21(13-19(25)6)28-26(30)27-20-10-16(3)9-17(4)11-20/h7-15,29H,1-6H3,(H2,27,28,30).

What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea?

1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea has a molecular weight of 418.54 g/mol, XLogP of 7.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea is sourced from PubChem (CID 10112746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).