ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate

C28H30F3NO3 — CID 67484373

IUPACethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C28H30F3NO3/c1-2-34-27(33)23-12-16-25(17-13-23)35-19-7-5-3-4-6-8-21-9-18-26(32-20-21)22-10-14-24(15-11-22)28(29,30)31/h9-18,20H,2-8,19H2,1H3
InChIKeyNOPLDDYTQHFMAU-UHFFFAOYSA-N
MW485.55 g/mol
LogP7.52
Rot. Bonds12

About ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate

ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate (PubChem CID 67484373) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate
PubChem CID67484373
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Nameethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCCCCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C28H30F3NO3/c1-2-34-27(33)23-12-16-25(17-13-23)35-19-7-5-3-4-6-8-21-9-18-26(32-20-21)22-10-14-24(15-11-22)28(29,30)31/h9-18,20H,2-8,19H2,1H3
InChIKeyNOPLDDYTQHFMAU-UHFFFAOYSA-N
XLogP7.52
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate?
The IUPAC name of ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate (CID 67484373) is ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate.
What is the SMILES notation for ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate?
The canonical SMILES for ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate is CCOC(=O)c1ccc(OCCCCCCCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate?
The InChIKey is NOPLDDYTQHFMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3/c1-2-34-27(33)23-12-16-25(17-13-23)35-19-7-5-3-4-6-8-21-9-18-26(32-20-21)22-10-14-24(15-11-22)28(29,30)31/h9-18,20H,2-8,19H2,1H3.
What are the key properties of ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate?
ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate has a molecular weight of 485.55 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoate is sourced from PubChem (CID 67484373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).