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

C16H17NO4 — CID 11687850

IUPAC(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid
SMILESCOC(=O)N1c2ccccc2C=CC1C/C(C)=C/C(=O)O
InChIInChI=1S/C16H17NO4/c1-11(10-15(18)19)9-13-8-7-12-5-3-4-6-14(12)17(13)16(20)21-2/h3-8,10,13H,9H2,1-2H3,(H,18,19)/b11-10+
InChIKeyJAFOSNDAVZVXHU-ZHACJKMWSA-N
MW287.32 g/mol
LogP3.08
Rot. Bonds3

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

(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid (PubChem CID 11687850) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid
PubChem CID11687850
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid
SMILESCOC(=O)N1c2ccccc2C=CC1C/C(C)=C/C(=O)O
InChIInChI=1S/C16H17NO4/c1-11(10-15(18)19)9-13-8-7-12-5-3-4-6-14(12)17(13)16(20)21-2/h3-8,10,13H,9H2,1-2H3,(H,18,19)/b11-10+
InChIKeyJAFOSNDAVZVXHU-ZHACJKMWSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid with MolForge

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Related Compounds

methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
CID 102476884
methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
CID 101445565
ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
CID 10777673
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
2-(1-methoxycarbonyl-2H-quinolin-2-yl)-2-trimethylsilylacetic acid
CID 11493461
ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid
CID 77006272
2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid (CID 11687850) is (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid is COC(=O)N1c2ccccc2C=CC1C/C(C)=C/C(=O)O.
What is the InChIKey of (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid?
The InChIKey is JAFOSNDAVZVXHU-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11(10-15(18)19)9-13-8-7-12-5-3-4-6-14(12)17(13)16(20)21-2/h3-8,10,13H,9H2,1-2H3,(H,18,19)/b11-10+.
What are the key properties of (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid?
(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 11687850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).