4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid

C14H17NO2 — CID 76999886

IUPAC4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid
SMILESCC1Cc2ccccc2N(CC=CC(=O)O)C1
InChIInChI=1S/C14H17NO2/c1-11-9-12-5-2-3-6-13(12)15(10-11)8-4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)
InChIKeyFBBHWMFAPLFNRU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.33
Rot. Bonds3

About 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid

4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid (PubChem CID 76999886) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid
PubChem CID76999886
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid
SMILESCC1Cc2ccccc2N(CC=CC(=O)O)C1
InChIInChI=1S/C14H17NO2/c1-11-9-12-5-2-3-6-13(12)15(10-11)8-4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)
InChIKeyFBBHWMFAPLFNRU-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoate
CID 80549810
4,4-dimethyl-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-3-one
CID 63484285
1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 63404059
3,3,3-trifluoro-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]propanoic acid
CID 80996749
1-(4-hydroxyphenyl)-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 63568293
2-ethoxy-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 63531142
2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)acetonitrile
CID 15304197
1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline
CID 63447089
N-(2-hydroxyethyl)-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 63404016
5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-amine
CID 63404154
3,3-dimethyl-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-ol
CID 55192460
2,2-dimethyl-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propanehydrazide
CID 79626505

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid (CID 76999886) is 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid is CC1Cc2ccccc2N(CC=CC(=O)O)C1.
What is the InChIKey of 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid?
The InChIKey is FBBHWMFAPLFNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-9-12-5-2-3-6-13(12)15(10-11)8-4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17).
What are the key properties of 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid?
4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76999886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).