[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C20H18BrNO3 — CID 7808503

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H18BrNO3/c21-17-8-3-5-15(13-17)10-11-20(24)25-14-19(23)22-12-4-7-16-6-1-2-9-18(16)22/h1-3,5-6,8-11,13H,4,7,12,14H2/b11-10+
InChIKeyFWCJKVSVBQSQSM-ZHACJKMWSA-N
MW400.27 g/mol
LogP3.98
Rot. Bonds4

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7808503) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7808503
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H18BrNO3/c21-17-8-3-5-15(13-17)10-11-20(24)25-14-19(23)22-12-4-7-16-6-1-2-9-18(16)22/h1-3,5-6,8-11,13H,4,7,12,14H2/b11-10+
InChIKeyFWCJKVSVBQSQSM-ZHACJKMWSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650782
2-(3-bromophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 100699588
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954487
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721380
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
5-bromo-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzaldehyde
CID 7820189
2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 730148
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23797480
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 7808503) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is FWCJKVSVBQSQSM-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18BrNO3/c21-17-8-3-5-15(13-17)10-11-20(24)25-14-19(23)22-12-4-7-16-6-1-2-9-18(16)22/h1-3,5-6,8-11,13H,4,7,12,14H2/b11-10+.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 400.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7808503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).