1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea

C26H24Cl6N4O4 — CID 99666870

About 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea

1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea (PubChem CID 99666870) has the molecular formula C26H24Cl6N4O4 and a molecular weight of 669.22 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea
• PubChem CID: 99666870
• Molecular Formula: C26H24Cl6N4O4
• Molecular Weight: 669.22 g/mol
• Exact Mass: 665.99
• IUPAC Name: 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea
• SMILES: Cc1cccc(NC(=O)N[C@H](Oc2ccccc2O[C@H](NC(=O)Nc2cccc(C)c2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1
• InChI: InChI=1S/C26H24Cl6N4O4/c1-15-7-5-9-17(13-15)33-23(37)35-21(25(27,28)29)39-19-11-3-4-12-20(19)40-22(26(30,31)32)36-24(38)34-18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H2,33,35,37)(H2,34,36,38)/t21-,22+
• InChIKey: BGXWXJFAHWOWLR-SZPZYZBQSA-N
• XLogP: 8.10
• TPSA: 100.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.22
LogP ≤ 5	8.10
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-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea?

The IUPAC name of 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea (CID 99666870) is 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea.

What is the SMILES notation for 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea?

The canonical SMILES for 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea is Cc1cccc(NC(=O)N[C@H](Oc2ccccc2O[C@H](NC(=O)Nc2cccc(C)c2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1.

What is the InChIKey of 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea?

The InChIKey is BGXWXJFAHWOWLR-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H24Cl6N4O4/c1-15-7-5-9-17(13-15)33-23(37)35-21(25(27,28)29)39-19-11-3-4-12-20(19)40-22(26(30,31)32)36-24(38)34-18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H2,33,35,37)(H2,34,36,38)/t21-,22+.

What are the key properties of 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea?

1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea has a molecular weight of 669.22 g/mol, XLogP of 8.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea is sourced from PubChem (CID 99666870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).