2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate

C23H22NO4- — CID 7971613

IUPAC2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
SMILESCCCCOc1cc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)ccc1OC
InChIInChI=1S/C23H23NO4/c1-3-4-13-28-22-14-16(10-12-21(22)27-2)9-11-17-15-19(23(25)26)18-7-5-6-8-20(18)24-17/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,26)/p-1/b11-9+
InChIKeyJJHJFNHXPVAGLI-PKNBQFBNSA-M
MW376.43 g/mol
LogP3.96
Rot. Bonds8

About 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate

2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate (PubChem CID 7971613) has the molecular formula C23H22NO4- and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
PubChem CID7971613
Molecular FormulaC23H22NO4-
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Name2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
SMILESCCCCOc1cc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)ccc1OC
InChIInChI=1S/C23H23NO4/c1-3-4-13-28-22-14-16(10-12-21(22)27-2)9-11-17-15-19(23(25)26)18-7-5-6-8-20(18)24-17/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,26)/p-1/b11-9+
InChIKeyJJHJFNHXPVAGLI-PKNBQFBNSA-M
XLogP3.96
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7963022
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 8020196
2-[(E)-2-(4-propoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7895126
2-[(E)-2-(5-bromo-2-propoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971530
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 135593934
2-[(E)-2-(4-cyanophenyl)ethenyl]quinoline-4-carboxylate
CID 7988327
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
CID 5032950
(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946339
2-[(E)-2-(2-methoxycarbonylphenyl)ethenyl]quinoline-4-carboxylate
CID 9031188
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate?
The IUPAC name of 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate (CID 7971613) is 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate.
What is the SMILES notation for 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate?
The canonical SMILES for 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate is CCCCOc1cc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)ccc1OC.
What is the InChIKey of 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate?
The InChIKey is JJHJFNHXPVAGLI-PKNBQFBNSA-M. The full InChI is InChI=1S/C23H23NO4/c1-3-4-13-28-22-14-16(10-12-21(22)27-2)9-11-17-15-19(23(25)26)18-7-5-6-8-20(18)24-17/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,26)/p-1/b11-9+.
What are the key properties of 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate?
2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate is sourced from PubChem (CID 7971613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).