ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate

C21H18ClF3N2O4 — CID 91485911

About ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate

ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate (PubChem CID 91485911) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate
• PubChem CID: 91485911
• Molecular Formula: C21H18ClF3N2O4
• Molecular Weight: 454.83 g/mol
• Exact Mass: 454.09
• IUPAC Name: ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccc(OCCCC#N)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C21H18ClF3N2O4/c1-2-29-19(28)8-6-14-5-7-16(30-10-4-3-9-26)12-18(14)31-20-17(22)11-15(13-27-20)21(23,24)25/h5-8,11-13H,2-4,10H2,1H3
• InChIKey: FNHILDSUQHLJIE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 81.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate (CID 91485911) is ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate?

The canonical SMILES for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(OCCCC#N)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate?

The InChIKey is FNHILDSUQHLJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c1-2-29-19(28)8-6-14-5-7-16(30-10-4-3-9-26)12-18(14)31-20-17(22)11-15(13-27-20)21(23,24)25/h5-8,11-13H,2-4,10H2,1H3.

What are the key properties of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate?

ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate has a molecular weight of 454.83 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 91485911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).