ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate

C16H21NO2 — CID 80549810

IUPACethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CC(C)Cc2ccccc21
InChIInChI=1S/C16H21NO2/c1-3-19-16(18)9-6-10-17-12-13(2)11-14-7-4-5-8-15(14)17/h4-9,13H,3,10-12H2,1-2H3/b9-6+
InChIKeySOTCWZURKVMFEY-RMKNXTFCSA-N
MW259.35 g/mol
LogP2.80
Rot. Bonds4

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

ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate (PubChem CID 80549810) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate
PubChem CID80549810
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CC(C)Cc2ccccc21
InChIInChI=1S/C16H21NO2/c1-3-19-16(18)9-6-10-17-12-13(2)11-14-7-4-5-8-15(14)17/h4-9,13H,3,10-12H2,1-2H3/b9-6+
InChIKeySOTCWZURKVMFEY-RMKNXTFCSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.80
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

4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid
CID 76999886
ethyl 2-amino-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoate
CID 63465644
2-ethoxy-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 63531142
4,4-dimethyl-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-3-one
CID 63484285
4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-amine
CID 63468992
1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 63404059
5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-amine
CID 63404154
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123685254
2,2-dimethyl-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propanehydrazide
CID 79626505
4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(propylamino)butanamide
CID 63466348
(2R)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-2-amine
CID 112736704

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate (CID 80549810) is ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CC(C)Cc2ccccc21.
What is the InChIKey of ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate?
The InChIKey is SOTCWZURKVMFEY-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-19-16(18)9-6-10-17-12-13(2)11-14-7-4-5-8-15(14)17/h4-9,13H,3,10-12H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate?
ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate is sourced from PubChem (CID 80549810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).