(E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one

C19H18BrNO — CID 5338376

IUPAC(E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)CCCC2
InChIInChI=1S/C19H18BrNO/c1-13-17(12-15-4-2-3-5-18(15)21-13)19(22)11-8-14-6-9-16(20)10-7-14/h6-12H,2-5H2,1H3/b11-8+
InChIKeyUGBVQJDTOZWKNQ-DHZHZOJOSA-N
MW356.26 g/mol
LogP4.93
Rot. Bonds3

About (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one (PubChem CID 5338376) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
PubChem CID5338376
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name(E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)CCCC2
InChIInChI=1S/C19H18BrNO/c1-13-17(12-15-4-2-3-5-18(15)21-13)19(22)11-8-14-6-9-16(20)10-7-14/h6-12H,2-5H2,1H3/b11-8+
InChIKeyUGBVQJDTOZWKNQ-DHZHZOJOSA-N
XLogP4.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.93
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-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one (CID 5338376) is (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one is Cc1nc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)CCCC2.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
The InChIKey is UGBVQJDTOZWKNQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18BrNO/c1-13-17(12-15-4-2-3-5-18(15)21-13)19(22)11-8-14-6-9-16(20)10-7-14/h6-12H,2-5H2,1H3/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one has a molecular weight of 356.26 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 5338376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).