tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate

C29H25Cl4FN2O4 — CID 162207068

About tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate

tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate (PubChem CID 162207068) has the molecular formula C29H25Cl4FN2O4 and a molecular weight of 626.34 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate
• PubChem CID: 162207068
• Molecular Formula: C29H25Cl4FN2O4
• Molecular Weight: 626.34 g/mol
• Exact Mass: 624.06
• IUPAC Name: tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1cccc(CC(=O)c2cc(NC(=O)C3C(c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)n1
• InChI: InChI=1S/C29H25Cl4FN2O4/c1-28(2,3)40-24(38)14-17-6-4-5-16(35-17)13-23(37)19-12-18(8-9-20(19)30)36-27(39)26-25(29(26,32)33)15-7-10-22(34)21(31)11-15/h4-12,25-26H,13-14H2,1-3H3,(H,36,39)
• InChIKey: ZSIIFFCSBKDNRV-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.34
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
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 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate?

The IUPAC name of tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate (CID 162207068) is tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate?

The canonical SMILES for tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1cccc(CC(=O)c2cc(NC(=O)C3C(c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)n1.

What is the InChIKey of tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate?

The InChIKey is ZSIIFFCSBKDNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl4FN2O4/c1-28(2,3)40-24(38)14-17-6-4-5-16(35-17)13-23(37)19-12-18(8-9-20(19)30)36-27(39)26-25(29(26,32)33)15-7-10-22(34)21(31)11-15/h4-12,25-26H,13-14H2,1-3H3,(H,36,39).

What are the key properties of tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate?

tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate has a molecular weight of 626.34 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 162207068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).