ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate

C19H17F3O3 — CID 140935291

IUPACethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(F)(F)F)c(-c2ccccc2C)c1
InChIInChI=1S/C19H17F3O3/c1-3-24-18(23)11-9-14-8-10-17(25-19(20,21)22)16(12-14)15-7-5-4-6-13(15)2/h4-12H,3H2,1-2H3/b11-9+
InChIKeyHLAOOTBBRHVWKH-PKNBQFBNSA-N
MW350.34 g/mol
LogP5.14
Rot. Bonds5

About ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate

ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 140935291) has the molecular formula C19H17F3O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID140935291
Molecular FormulaC19H17F3O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Nameethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(F)(F)F)c(-c2ccccc2C)c1
InChIInChI=1S/C19H17F3O3/c1-3-24-18(23)11-9-14-8-10-17(25-19(20,21)22)16(12-14)15-7-5-4-6-13(15)2/h4-12H,3H2,1-2H3/b11-9+
InChIKeyHLAOOTBBRHVWKH-PKNBQFBNSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)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

Related Compounds

ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
CID 169480926
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
(E)-3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134631122
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
butane;4-[4-[5-[(1E)-3-hydroxybuta-1,3-dienyl]-2-(trifluoromethoxy)phenyl]-2,5-dimethylphenyl]-4-methylpentan-2-one
CID 143435758
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 140935291) is ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC(F)(F)F)c(-c2ccccc2C)c1.
What is the InChIKey of ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is HLAOOTBBRHVWKH-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H17F3O3/c1-3-24-18(23)11-9-14-8-10-17(25-19(20,21)22)16(12-14)15-7-5-4-6-13(15)2/h4-12H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 350.34 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 140935291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).