[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate

C29H26Cl5N3O4 — CID 175132659

About [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate

[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate (PubChem CID 175132659) has the molecular formula C29H26Cl5N3O4 and a molecular weight of 657.81 g/mol. Its IUPAC name is [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate
• PubChem CID: 175132659
• Molecular Formula: C29H26Cl5N3O4
• Molecular Weight: 657.81 g/mol
• Exact Mass: 655.04
• IUPAC Name: [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate
• SMILES: Cc1cc(OC(=O)NC(C)(C)C)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1
• InChI: InChI=1S/C29H26Cl5N3O4/c1-14-10-18(41-27(40)37-28(2,3)4)8-9-21(14)36-25(38)15-6-5-7-17(11-15)35-26(39)23-22(29(23,33)34)16-12-19(30)24(32)20(31)13-16/h5-13,22-23H,1-4H3,(H,35,39)(H,36,38)(H,37,40)
• InChIKey: SDGZKOPOJZFICV-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate?

The IUPAC name of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate (CID 175132659) is [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate.

What is the SMILES notation for [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate?

The canonical SMILES for [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate is Cc1cc(OC(=O)NC(C)(C)C)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1.

What is the InChIKey of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate?

The InChIKey is SDGZKOPOJZFICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl5N3O4/c1-14-10-18(41-27(40)37-28(2,3)4)8-9-21(14)36-25(38)15-6-5-7-17(11-15)35-26(39)23-22(29(23,33)34)16-12-19(30)24(32)20(31)13-16/h5-13,22-23H,1-4H3,(H,35,39)(H,36,38)(H,37,40).

What are the key properties of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate?

[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate has a molecular weight of 657.81 g/mol, XLogP of 8.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175132659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).