1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C31H28ClF3N2O4 — CID 42700124

About 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42700124) has the molecular formula C31H28ClF3N2O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 42700124
• Molecular Formula: C31H28ClF3N2O4
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.17
• IUPAC Name: 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
• InChI: InChI=1S/C31H28ClF3N2O4/c1-39-28-14-9-21(18-29(28)40-2)15-16-37(30(38)36-25-7-4-6-23(19-25)31(33,34)35)20-22-5-3-8-27(17-22)41-26-12-10-24(32)11-13-26/h3-14,17-19H,15-16,20H2,1-2H3,(H,36,38)
• InChIKey: UIALHICSMDWETB-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42700124) is 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.

What is the InChIKey of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is UIALHICSMDWETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2O4/c1-39-28-14-9-21(18-29(28)40-2)15-16-37(30(38)36-25-7-4-6-23(19-25)31(33,34)35)20-22-5-3-8-27(17-22)41-26-12-10-24(32)11-13-26/h3-14,17-19H,15-16,20H2,1-2H3,(H,36,38).

What are the key properties of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 585.02 g/mol, XLogP of 8.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42700124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).