(2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C17H13F3O2 — CID 5353081

IUPAC(2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3O2/c1-12-5-2-3-8-15(12)22-16(21)10-9-13-6-4-7-14(11-13)17(18,19)20/h2-11H,1H3/b10-9+
InChIKeyGXXNUUCTTIPXNI-MDZDMXLPSA-N
MW306.28 g/mol
LogP4.63
Rot. Bonds3

About (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

(2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353081) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353081
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name(2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3O2/c1-12-5-2-3-8-15(12)22-16(21)10-9-13-6-4-7-14(11-13)17(18,19)20/h2-11H,1H3/b10-9+
InChIKeyGXXNUUCTTIPXNI-MDZDMXLPSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
6-Methylcoumarin
CID 7092
o-Cresyl acetate
CID 10778
4-Methylcoumarin
CID 11833
Methylcoumarin (mixed isomers)
CID 17130
o-TOLYL ISOBUTYRATE
CID 61954
7-Methylcoumarin
CID 17131
4-Hydroxy-6-methylcoumarin
CID 54686349
3-Acetylcoumarin
CID 77553
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, phenyl ester
CID 40956
Dienestrol diacetate
CID 5805243
4,6-Dimethyl-2-benzopyrone
CID 84153

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353081) is (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is Cc1ccccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is GXXNUUCTTIPXNI-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-12-5-2-3-8-15(12)22-16(21)10-9-13-6-4-7-14(11-13)17(18,19)20/h2-11H,1H3/b10-9+.
What are the key properties of (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 306.28 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).