3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C25H20ClF7N2O4 — CID 154480537

About 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 154480537) has the molecular formula C25H20ClF7N2O4 and a molecular weight of 580.88 g/mol. Its IUPAC name is 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 154480537
• Molecular Formula: C25H20ClF7N2O4
• Molecular Weight: 580.88 g/mol
• Exact Mass: 580.10
• IUPAC Name: 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)C(C=C(Cl)C(F)(F)OCC(F)(F)C(F)(F)F)C1(C(=O)O)C(C#N)c1cccc(Oc2ccccn2)c1
• InChI: InChI=1S/C25H20ClF7N2O4/c1-21(2)17(11-18(26)24(29,30)38-13-22(27,28)25(31,32)33)23(21,20(36)37)16(12-34)14-6-5-7-15(10-14)39-19-8-3-4-9-35-19/h3-11,16-17H,13H2,1-2H3,(H,36,37)
• InChIKey: MSPSEUSHXWLWST-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 92.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.88
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 154480537) is 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C=C(Cl)C(F)(F)OCC(F)(F)C(F)(F)F)C1(C(=O)O)C(C#N)c1cccc(Oc2ccccn2)c1.

What is the InChIKey of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is MSPSEUSHXWLWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF7N2O4/c1-21(2)17(11-18(26)24(29,30)38-13-22(27,28)25(31,32)33)23(21,20(36)37)16(12-34)14-6-5-7-15(10-14)39-19-8-3-4-9-35-19/h3-11,16-17H,13H2,1-2H3,(H,36,37).

What are the key properties of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 580.88 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 154480537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).