(E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H13F3O2 — CID 155514739

IUPAC(E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3O2/c20-19(21,22)16-8-6-14(7-9-16)17(23)10-5-13-11-15-3-1-2-4-18(15)24-12-13/h1-11H,12H2/b10-5+
InChIKeyJVTHGDODPRNMND-BJMVGYQFSA-N
MW330.31 g/mol
LogP4.92
Rot. Bonds3

About (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 155514739) has the molecular formula C19H13F3O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID155514739
Molecular FormulaC19H13F3O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name(E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3O2/c20-19(21,22)16-8-6-14(7-9-16)17(23)10-5-13-11-15-3-1-2-4-18(15)24-12-13/h1-11H,12H2/b10-5+
InChIKeyJVTHGDODPRNMND-BJMVGYQFSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 155514739) is (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JVTHGDODPRNMND-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H13F3O2/c20-19(21,22)16-8-6-14(7-9-16)17(23)10-5-13-11-15-3-1-2-4-18(15)24-12-13/h1-11H,12H2/b10-5+.
What are the key properties of (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 330.31 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155514739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).