tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate

C30H28Cl5N3O4 — CID 122630240

About tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate

tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate (PubChem CID 122630240) has the molecular formula C30H28Cl5N3O4 and a molecular weight of 671.84 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate
• PubChem CID: 122630240
• Molecular Formula: C30H28Cl5N3O4
• Molecular Weight: 671.84 g/mol
• Exact Mass: 669.05
• IUPAC Name: tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate
• SMILES: Cc1cc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)ccc1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H28Cl5N3O4/c1-15-10-19(7-9-23(15)38(5)28(41)42-29(2,3)4)36-26(39)21-14-20(6-8-22(21)33)37-27(40)25-24(30(25,34)35)16-11-17(31)13-18(32)12-16/h6-14,24-25H,1-5H3,(H,36,39)(H,37,40)
• InChIKey: QQPICHVQZKMXMG-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate (CID 122630240) is tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate is Cc1cc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)ccc1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate?

The InChIKey is QQPICHVQZKMXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl5N3O4/c1-15-10-19(7-9-23(15)38(5)28(41)42-29(2,3)4)36-26(39)21-14-20(6-8-22(21)33)37-27(40)25-24(30(25,34)35)16-11-17(31)13-18(32)12-16/h6-14,24-25H,1-5H3,(H,36,39)(H,37,40).

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

tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate has a molecular weight of 671.84 g/mol, XLogP of 9.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate is sourced from PubChem (CID 122630240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).