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

C29H23Cl5F2N2O5 — CID 172749217

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

tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate (PubChem CID 172749217) 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]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate
• PubChem CID: 172749217
• 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]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate
• SMILES: Cc1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2c(F)ccc(OC(=O)OC(C)(C)C)c2F)c1Cl
• InChI: InChI=1S/C29H23Cl5F2N2O5/c1-12-9-14(37-26(40)21-20(29(21,33)34)13-5-6-16(30)17(31)10-13)11-15(22(12)32)25(39)38-24-18(35)7-8-19(23(24)36)42-27(41)43-28(2,3)4/h5-11,20-21H,1-4H3,(H,37,40)(H,38,39)/t20-,21+/m0/s1
• InChIKey: KDKJOVOAVYGHNE-LEWJYISDSA-N
• XLogP: 9.33
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.77
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate?

The IUPAC name of tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate (CID 172749217) is tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate.

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

The canonical SMILES for tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate is Cc1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2c(F)ccc(OC(=O)OC(C)(C)C)c2F)c1Cl.

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

The InChIKey is KDKJOVOAVYGHNE-LEWJYISDSA-N. The full InChI is InChI=1S/C29H23Cl5F2N2O5/c1-12-9-14(37-26(40)21-20(29(21,33)34)13-5-6-16(30)17(31)10-13)11-15(22(12)32)25(39)38-24-18(35)7-8-19(23(24)36)42-27(41)43-28(2,3)4/h5-11,20-21H,1-4H3,(H,37,40)(H,38,39)/t20-,21+/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]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate?

tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate has a molecular weight of 694.77 g/mol, XLogP of 9.33, 6 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]-3-methylbenzoyl]amino]-2,4-difluorophenyl] carbonate is sourced from PubChem (CID 172749217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).