tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate

C29H23Cl5F2N2O5 — CID 172683228

About tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate

tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate (PubChem CID 172683228) has the molecular formula C29H23Cl5F2N2O5 and a molecular weight of 694.77 g/mol. Its IUPAC name is tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate.

Molecular Properties

• Compound Name: tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate
• PubChem CID: 172683228
• Molecular Formula: C29H23Cl5F2N2O5
• Molecular Weight: 694.77 g/mol
• Exact Mass: 692.00
• IUPAC Name: tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate
• SMILES: CC(C)(C)OC(=O)OCc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C29H23Cl5F2N2O5/c1-28(2,3)43-27(41)42-12-16-20(35)8-9-21(24(16)36)38-25(39)15-11-14(5-7-17(15)30)37-26(40)23-22(29(23,33)34)13-4-6-18(31)19(32)10-13/h4-11,22-23H,12H2,1-3H3,(H,37,40)(H,38,39)/t22-,23+/m0/s1
• InChIKey: ARMYUNZXSUPOSL-XZOQPEGZSA-N
• XLogP: 9.15
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate?

The IUPAC name of tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate (CID 172683228) is tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate.

What is the SMILES notation for tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate?

The canonical SMILES for tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate is CC(C)(C)OC(=O)OCc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate?

The InChIKey is ARMYUNZXSUPOSL-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H23Cl5F2N2O5/c1-28(2,3)43-27(41)42-12-16-20(35)8-9-21(24(16)36)38-25(39)15-11-14(5-7-17(15)30)37-26(40)23-22(29(23,33)34)13-4-6-18(31)19(32)10-13/h4-11,22-23H,12H2,1-3H3,(H,37,40)(H,38,39)/t22-,23+/m0/s1.

What are the key properties of tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate?

tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate has a molecular weight of 694.77 g/mol, XLogP of 9.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate is sourced from PubChem (CID 172683228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).