tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate

C29H26BrCl4N3O4 — CID 122630257

About tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate

tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate (PubChem CID 122630257) has the molecular formula C29H26BrCl4N3O4 and a molecular weight of 702.26 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
• PubChem CID: 122630257
• Molecular Formula: C29H26BrCl4N3O4
• Molecular Weight: 702.26 g/mol
• Exact Mass: 698.99
• IUPAC Name: tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)ccc1NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Br)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C29H26BrCl4N3O4/c1-14-9-18(36-27(40)41-28(2,3)4)6-8-22(14)37-25(38)20-13-19(5-7-21(20)32)35-26(39)24-23(29(24,33)34)15-10-16(30)12-17(31)11-15/h5-13,23-24H,1-4H3,(H,35,39)(H,36,40)(H,37,38)
• InChIKey: NPMRVHFFCIWCGR-UHFFFAOYSA-N
• XLogP: 9.19
• 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	702.26
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
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-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate (CID 122630257) is tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)ccc1NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Br)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?

The InChIKey is NPMRVHFFCIWCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrCl4N3O4/c1-14-9-18(36-27(40)41-28(2,3)4)6-8-22(14)37-25(38)20-13-19(5-7-21(20)32)35-26(39)24-23(29(24,33)34)15-10-16(30)12-17(31)11-15/h5-13,23-24H,1-4H3,(H,35,39)(H,36,40)(H,37,38).

What are the key properties of tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?

tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate has a molecular weight of 702.26 g/mol, XLogP of 9.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate is sourced from PubChem (CID 122630257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).