1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea

C30H32Cl6N4O4 — CID 4064802

About 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea

1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 4064802) has the molecular formula C30H32Cl6N4O4 and a molecular weight of 725.33 g/mol. Its IUPAC name is 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea
• PubChem CID: 4064802
• Molecular Formula: C30H32Cl6N4O4
• Molecular Weight: 725.33 g/mol
• Exact Mass: 722.06
• IUPAC Name: 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea
• SMILES: Cc1cc(C)c(NC(=O)NC(Oc2ccccc2OC(NC(=O)Nc2c(C)cc(C)cc2C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c(C)c1
• InChI: InChI=1S/C30H32Cl6N4O4/c1-15-11-17(3)23(18(4)12-15)37-27(41)39-25(29(31,32)33)43-21-9-7-8-10-22(21)44-26(30(34,35)36)40-28(42)38-24-19(5)13-16(2)14-20(24)6/h7-14,25-26H,1-6H3,(H2,37,39,41)(H2,38,40,42)
• InChIKey: PVQBQHUBWNNHMC-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 100.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.33
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea?

The IUPAC name of 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea (CID 4064802) is 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea.

What is the SMILES notation for 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea?

The canonical SMILES for 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)NC(Oc2ccccc2OC(NC(=O)Nc2c(C)cc(C)cc2C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c(C)c1.

What is the InChIKey of 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea?

The InChIKey is PVQBQHUBWNNHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl6N4O4/c1-15-11-17(3)23(18(4)12-15)37-27(41)39-25(29(31,32)33)43-21-9-7-8-10-22(21)44-26(30(34,35)36)40-28(42)38-24-19(5)13-16(2)14-20(24)6/h7-14,25-26H,1-6H3,(H2,37,39,41)(H2,38,40,42).

What are the key properties of 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea?

1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 725.33 g/mol, XLogP of 9.33, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 4064802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).