[5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C27H16Cl3F3N2O7 — CID 14721718

About [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

[5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 14721718) has the molecular formula C27H16Cl3F3N2O7 and a molecular weight of 643.79 g/mol. Its IUPAC name is [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

• Compound Name: [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
• PubChem CID: 14721718
• Molecular Formula: C27H16Cl3F3N2O7
• Molecular Weight: 643.79 g/mol
• Exact Mass: 642.00
• IUPAC Name: [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
• SMILES: CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H16Cl3F3N2O7/c1-14(39-17-3-5-18(6-4-17)41-25-21(30)10-15(13-34-25)27(31,32)33)26(36)42-24-12-19(7-8-22(24)35(37)38)40-23-9-2-16(28)11-20(23)29/h2-14H,1H3
• InChIKey: YNIZFPIIYNQHIJ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 110.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?

The IUPAC name of [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 14721718) is [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

What is the SMILES notation for [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?

The canonical SMILES for [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?

The InChIKey is YNIZFPIIYNQHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl3F3N2O7/c1-14(39-17-3-5-18(6-4-17)41-25-21(30)10-15(13-34-25)27(31,32)33)26(36)42-24-12-19(7-8-22(24)35(37)38)40-23-9-2-16(28)11-20(23)29/h2-14H,1H3.

What are the key properties of [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?

[5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 643.79 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-dichlorophenoxy)-2-nitrophenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 14721718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).