(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid

C14H17NO2 — CID 55236328

IUPAC(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCc2ccccc21
InChIInChI=1S/C14H17NO2/c1-11(9-14(16)17)10-15-8-4-6-12-5-2-3-7-13(12)15/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,16,17)/b11-9+
InChIKeyXGKRJRBIIOYIHS-PKNBQFBNSA-N
MW231.30 g/mol
LogP2.47
Rot. Bonds3

About (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid

(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 55236328) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid
PubChem CID55236328
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCc2ccccc21
InChIInChI=1S/C14H17NO2/c1-11(9-14(16)17)10-15-8-4-6-12-5-2-3-7-13(12)15/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,16,17)/b11-9+
InChIKeyXGKRJRBIIOYIHS-PKNBQFBNSA-N
XLogP2.47
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 ≤ 52.47
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

(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid
CID 77037208
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507115
2-(3,4-dihydro-2H-quinolin-1-yl)acetohydrazide
CID 2327118
fluoro 2-(3,4-dihydro-2H-quinolin-1-yl)acetate
CID 145056467
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77074124
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051050
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 43227229
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 9329012

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid (CID 55236328) is (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN1CCCc2ccccc21.
What is the InChIKey of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is XGKRJRBIIOYIHS-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11(9-14(16)17)10-15-8-4-6-12-5-2-3-7-13(12)15/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,16,17)/b11-9+.
What are the key properties of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid?
(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 55236328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).