(E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one

C19H18FNO — CID 5331678

IUPAC(E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2c(cc1C(=O)/C=C/c1ccccc1F)CCCC2
InChIInChI=1S/C19H18FNO/c1-13-16(12-15-7-3-5-9-18(15)21-13)19(22)11-10-14-6-2-4-8-17(14)20/h2,4,6,8,10-12H,3,5,7,9H2,1H3/b11-10+
InChIKeyNRMSIMVNYDOYBH-ZHACJKMWSA-N
MW295.36 g/mol
LogP4.30
Rot. Bonds3

About (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one (PubChem CID 5331678) has the molecular formula C19H18FNO and a molecular weight of 295.36 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
PubChem CID5331678
Molecular FormulaC19H18FNO
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name(E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2c(cc1C(=O)/C=C/c1ccccc1F)CCCC2
InChIInChI=1S/C19H18FNO/c1-13-16(12-15-7-3-5-9-18(15)21-13)19(22)11-10-14-6-2-4-8-17(14)20/h2,4,6,8,10-12H,3,5,7,9H2,1H3/b11-10+
InChIKeyNRMSIMVNYDOYBH-ZHACJKMWSA-N
XLogP4.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.30
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-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one (CID 5331678) is (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one is Cc1nc2c(cc1C(=O)/C=C/c1ccccc1F)CCCC2.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The InChIKey is NRMSIMVNYDOYBH-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18FNO/c1-13-16(12-15-7-3-5-9-18(15)21-13)19(22)11-10-14-6-2-4-8-17(14)20/h2,4,6,8,10-12H,3,5,7,9H2,1H3/b11-10+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one has a molecular weight of 295.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 5331678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).