(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate

C16H20NO2- — CID 18466796

IUPAC(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate
SMILESC/C(=C\C(=O)[O-])c1ccc2c(c1)N(C(C)C)CCC2
InChIInChI=1S/C16H21NO2/c1-11(2)17-8-4-5-13-6-7-14(10-15(13)17)12(3)9-16(18)19/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19)/p-1/b12-9+
InChIKeyZKZKHACCWBGCHO-FMIVXFBMSA-M
MW258.34 g/mol
LogP2.00
Rot. Bonds3

About (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate

(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate (PubChem CID 18466796) has the molecular formula C16H20NO2- and a molecular weight of 258.34 g/mol. Its IUPAC name is (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate.

Molecular Properties

Compound Name(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate
PubChem CID18466796
Molecular FormulaC16H20NO2-
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate
SMILESC/C(=C\C(=O)[O-])c1ccc2c(c1)N(C(C)C)CCC2
InChIInChI=1S/C16H21NO2/c1-11(2)17-8-4-5-13-6-7-14(10-15(13)17)12(3)9-16(18)19/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19)/p-1/b12-9+
InChIKeyZKZKHACCWBGCHO-FMIVXFBMSA-M
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate with MolForge

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Related Compounds

(E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate
CID 18466841
2-piperazin-1-yl-1-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)ethanone
CID 82263629
5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
1-propan-2-yl-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
CID 84713685
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15458564
1-propan-2-yl-2,3-dihydroindol-6-ol
CID 84732134
1-(2-methylpropyl)-3,4-dihydro-2H-quinoline-7-carboxylic acid
CID 82263645
7-acetyl-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 10241972
1-[1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydroindole-6-carboxylic acid
CID 113382483
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 18466671
ethyl (Z)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)pent-2-enoate
CID 22091360
2-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)ethanamine
CID 82263620

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate?
The IUPAC name of (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate (CID 18466796) is (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate.
What is the SMILES notation for (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate?
The canonical SMILES for (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate is C/C(=C\C(=O)[O-])c1ccc2c(c1)N(C(C)C)CCC2.
What is the InChIKey of (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate?
The InChIKey is ZKZKHACCWBGCHO-FMIVXFBMSA-M. The full InChI is InChI=1S/C16H21NO2/c1-11(2)17-8-4-5-13-6-7-14(10-15(13)17)12(3)9-16(18)19/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19)/p-1/b12-9+.
What are the key properties of (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate?
(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate has a molecular weight of 258.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate is sourced from PubChem (CID 18466796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).