(E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one

C20H12F3NO3 — CID 164619244

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12F3NO3/c21-20(22,23)14-4-1-12-2-5-15(24-16(12)10-14)6-7-17(25)13-3-8-18-19(9-13)27-11-26-18/h1-10H,11H2/b7-6+
InChIKeyDGFVUFFESDRREU-VOTSOKGWSA-N
MW371.31 g/mol
LogP4.88
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 164619244) has the molecular formula C20H12F3NO3 and a molecular weight of 371.31 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID164619244
Molecular FormulaC20H12F3NO3
Molecular Weight371.31 g/mol
Exact Mass371.08
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12F3NO3/c21-20(22,23)14-4-1-12-2-5-15(24-16(12)10-14)6-7-17(25)13-3-8-18-19(9-13)27-11-26-18/h1-10H,11H2/b7-6+
InChIKeyDGFVUFFESDRREU-VOTSOKGWSA-N
XLogP4.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.88
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

Dubamine
CID 360322
2-[2-(1,3-Benzodioxol-5-Yl)Ethyl]Quinoline
CID 10084876
N-[(2-methyl-4-quinolinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 1504333
2-(1,3-Benzodioxol-5-yl)quinoline-4-carboxylic acid
CID 673730
Cusparine
CID 442893
Methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate
CID 898935
1-(1,3-Benzodioxol-5-yl)-2-(2-quinolinylthio)ethanone
CID 976767
1-(1,3-Benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 1228660
2-(1,3-benzodioxol-5-yl)-N,N-dipropylquinoline-4-carboxamide
CID 1290458
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]quinoline-4-carboxylic acid
CID 5966259
(E)-3-(2-chloroquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 10522036
(E)-1-(3,4-dimethoxyphenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 19561091

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one (CID 164619244) is (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is DGFVUFFESDRREU-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H12F3NO3/c21-20(22,23)14-4-1-12-2-5-15(24-16(12)10-14)6-7-17(25)13-3-8-18-19(9-13)27-11-26-18/h1-10H,11H2/b7-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 371.31 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164619244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).