tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate

C21H22F3NO4 — CID 169432200

IUPACtert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate
SMILESCOc1ccnc(OCc2ccc(C(F)(F)F)cc2)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F3NO4/c1-20(2,3)29-18(26)10-9-16-17(27-4)11-12-25-19(16)28-13-14-5-7-15(8-6-14)21(22,23)24/h5-12H,13H2,1-4H3/b10-9+
InChIKeyILYWZCMDTHNIPA-MDZDMXLPSA-N
MW409.40 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate

tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate (PubChem CID 169432200) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate
PubChem CID169432200
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Nametert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate
SMILESCOc1ccnc(OCc2ccc(C(F)(F)F)cc2)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F3NO4/c1-20(2,3)29-18(26)10-9-16-17(27-4)11-12-25-19(16)28-13-14-5-7-15(8-6-14)21(22,23)24/h5-12H,13H2,1-4H3/b10-9+
InChIKeyILYWZCMDTHNIPA-MDZDMXLPSA-N
XLogP5.04
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate (CID 169432200) is tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate is COc1ccnc(OCc2ccc(C(F)(F)F)cc2)c1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate?
The InChIKey is ILYWZCMDTHNIPA-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-20(2,3)29-18(26)10-9-16-17(27-4)11-12-25-19(16)28-13-14-5-7-15(8-6-14)21(22,23)24/h5-12H,13H2,1-4H3/b10-9+.
What are the key properties of tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate?
tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate has a molecular weight of 409.40 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 169432200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).