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

C24H24NO4- — CID 7963022

IUPAC2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate
SMILESCCCCOc1ccc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc1OCC
InChIInChI=1S/C24H25NO4/c1-3-5-14-29-22-13-11-17(15-23(22)28-4-2)10-12-18-16-20(24(26)27)19-8-6-7-9-21(19)25-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,26,27)/p-1/b12-10+
InChIKeyKXXQYZSULRUNJZ-ZRDIBKRKSA-M
MW390.46 g/mol
LogP4.35
Rot. Bonds9

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

2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate (PubChem CID 7963022) has the molecular formula C24H24NO4- and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate
PubChem CID7963022
Molecular FormulaC24H24NO4-
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate
SMILESCCCCOc1ccc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc1OCC
InChIInChI=1S/C24H25NO4/c1-3-5-14-29-22-13-11-17(15-23(22)28-4-2)10-12-18-16-20(24(26)27)19-8-6-7-9-21(19)25-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,26,27)/p-1/b12-10+
InChIKeyKXXQYZSULRUNJZ-ZRDIBKRKSA-M
XLogP4.35
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.35
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-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971613
2-[(E)-2-(4-propoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7895126
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 8020196
2-[(E)-2-(5-bromo-2-propoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971530
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
CID 5032950
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
2-[(E)-2-(4-cyanophenyl)ethenyl]quinoline-4-carboxylate
CID 7988327
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4275089
2-[(E)-2-(2-methoxycarbonylphenyl)ethenyl]quinoline-4-carboxylate
CID 9031188
2-[(E)-2-(2-chlorophenyl)ethenyl]quinoline-4-carboxylate
CID 7918900

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate?
The IUPAC name of 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate (CID 7963022) is 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate.
What is the SMILES notation for 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate?
The canonical SMILES for 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate is CCCCOc1ccc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)cc1OCC.
What is the InChIKey of 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate?
The InChIKey is KXXQYZSULRUNJZ-ZRDIBKRKSA-M. The full InChI is InChI=1S/C24H25NO4/c1-3-5-14-29-22-13-11-17(15-23(22)28-4-2)10-12-18-16-20(24(26)27)19-8-6-7-9-21(19)25-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,26,27)/p-1/b12-10+.
What are the key properties of 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate?
2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate is sourced from PubChem (CID 7963022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).