(E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide

C21H22F2N2O — CID 22605598

IUPAC(E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cc(F)ccc1F)c1ccc2c(c1)N(C)CCC2
InChIInChI=1S/C21H22F2N2O/c1-14(16-6-5-15-4-3-11-25(2)20(15)13-16)24-21(26)10-7-17-12-18(22)8-9-19(17)23/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,26)/b10-7+
InChIKeyZTTWUCTUFUVHFO-JXMROGBWSA-N
MW356.42 g/mol
LogP4.24
Rot. Bonds4

About (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide (PubChem CID 22605598) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
PubChem CID22605598
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cc(F)ccc1F)c1ccc2c(c1)N(C)CCC2
InChIInChI=1S/C21H22F2N2O/c1-14(16-6-5-15-4-3-11-25(2)20(15)13-16)24-21(26)10-7-17-12-18(22)8-9-19(17)23/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,26)/b10-7+
InChIKeyZTTWUCTUFUVHFO-JXMROGBWSA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
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-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide (CID 22605598) is (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1cc(F)ccc1F)c1ccc2c(c1)N(C)CCC2.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
The InChIKey is ZTTWUCTUFUVHFO-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-14(16-6-5-15-4-3-11-25(2)20(15)13-16)24-21(26)10-7-17-12-18(22)8-9-19(17)23/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,26)/b10-7+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide has a molecular weight of 356.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 22605598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).