methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

C19H18F3NO4 — CID 67675384

IUPACmethyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C19H18F3NO4/c1-12-8-14(19(20,21)22)9-17(23-12)27-10-13-6-4-5-7-15(13)16(11-25-2)18(24)26-3/h4-9,11H,10H2,1-3H3/b16-11+
InChIKeyITRHLRGRMYQIMY-LFIBNONCSA-N
MW381.35 g/mol
LogP4.15
Rot. Bonds6

About methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 67675384) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
PubChem CID67675384
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Namemethyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C19H18F3NO4/c1-12-8-14(19(20,21)22)9-17(23-12)27-10-13-6-4-5-7-15(13)16(11-25-2)18(24)26-3/h4-9,11H,10H2,1-3H3/b16-11+
InChIKeyITRHLRGRMYQIMY-LFIBNONCSA-N
XLogP4.15
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate (CID 67675384) is methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)cc(C)n1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is ITRHLRGRMYQIMY-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-12-8-14(19(20,21)22)9-17(23-12)27-10-13-6-4-5-7-15(13)16(11-25-2)18(24)26-3/h4-9,11H,10H2,1-3H3/b16-11+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 381.35 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67675384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).