tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C20H20F3NO3 — CID 167442855

IUPACtert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cnc(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO3/c1-19(2,3)27-17(25)10-9-15-11-16(20(21,22)23)18(24-12-15)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyJTFYAPPSAVRISA-UHFFFAOYSA-N
MW379.38 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 167442855) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID167442855
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Nametert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cnc(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO3/c1-19(2,3)27-17(25)10-9-15-11-16(20(21,22)23)18(24-12-15)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyJTFYAPPSAVRISA-UHFFFAOYSA-N
XLogP5.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]amino]propanoic acid
CID 174238704
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169468397
benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate
CID 70869427
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169472204
tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate
CID 71259022
tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate
CID 90771056
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
methyl 6-phenylmethoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 118023691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 167442855) is tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cnc(OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is JTFYAPPSAVRISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-19(2,3)27-17(25)10-9-15-11-16(20(21,22)23)18(24-12-15)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 379.38 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 167442855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).