ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C18H16F3NO3 — CID 68782555

IUPACethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)F)nc1-c1cccc(OC)c1
InChIInChI=1S/C18H16F3NO3/c1-3-25-16(23)10-8-12-7-9-15(18(19,20)21)22-17(12)13-5-4-6-14(11-13)24-2/h4-11H,3H2,1-2H3
InChIKeyIYMONLFPGLSCFY-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.35
Rot. Bonds5

About ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 68782555) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID68782555
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Nameethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)F)nc1-c1cccc(OC)c1
InChIInChI=1S/C18H16F3NO3/c1-3-25-16(23)10-8-12-7-9-15(18(19,20)21)22-17(12)13-5-4-6-14(11-13)24-2/h4-11H,3H2,1-2H3
InChIKeyIYMONLFPGLSCFY-UHFFFAOYSA-N
XLogP4.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.35
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

ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68782363
ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342694
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate
CID 166278174
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
ethyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017459
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 68782555) is ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(F)(F)F)nc1-c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is IYMONLFPGLSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-3-25-16(23)10-8-12-7-9-15(18(19,20)21)22-17(12)13-5-4-6-14(11-13)24-2/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 351.32 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 68782555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).