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

C31H29Cl6N3O4 — CID 122628139

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

tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate (PubChem CID 122628139) has the molecular formula C31H29Cl6N3O4 and a molecular weight of 720.31 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate
• PubChem CID: 122628139
• Molecular Formula: C31H29Cl6N3O4
• Molecular Weight: 720.31 g/mol
• Exact Mass: 717.03
• IUPAC Name: tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate
• SMILES: Cc1cc(N(C)C(=O)OC(C)(C)C)ccc1N(C)C(=O)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C31H29Cl6N3O4/c1-15-11-18(39(5)29(43)44-30(2,3)4)8-10-23(15)40(6)28(42)19-14-17(7-9-20(19)32)38-27(41)25-24(31(25,36)37)16-12-21(33)26(35)22(34)13-16/h7-14,24-25H,1-6H3,(H,38,41)
• InChIKey: URMCGDPDHYHGPV-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.31
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
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 tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate (CID 122628139) is tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)ccc1N(C)C(=O)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is URMCGDPDHYHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl6N3O4/c1-15-11-18(39(5)29(43)44-30(2,3)4)8-10-23(15)40(6)28(42)19-14-17(7-9-20(19)32)38-27(41)25-24(31(25,36)37)16-12-21(33)26(35)22(34)13-16/h7-14,24-25H,1-6H3,(H,38,41).

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

tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate has a molecular weight of 720.31 g/mol, XLogP of 9.78, 6 rotatable bonds, 1 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-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate is sourced from PubChem (CID 122628139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).