2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline

C23H24N2O4 — CID 5032950

IUPAC2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
SMILESCCCCOc1ccc(C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1OCC
InChIInChI=1S/C23H24N2O4/c1-3-5-15-29-22-14-10-17(16-23(22)28-4-2)9-11-18-12-13-19-20(24-18)7-6-8-21(19)25(26)27/h6-14,16H,3-5,15H2,1-2H3
InChIKeyUDGMCAYHHTZQPE-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.89
Rot. Bonds9

About 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline

2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline (PubChem CID 5032950) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline.

Molecular Properties

Compound Name2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
PubChem CID5032950
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
SMILESCCCCOc1ccc(C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1OCC
InChIInChI=1S/C23H24N2O4/c1-3-5-15-29-22-14-10-17(16-23(22)28-4-2)9-11-18-12-13-19-20(24-18)7-6-8-21(19)25(26)27/h6-14,16H,3-5,15H2,1-2H3
InChIKeyUDGMCAYHHTZQPE-UHFFFAOYSA-N
XLogP5.89
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-butoxy-3-ethoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7963022
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline
CID 3451243
2-iodo-6-methoxy-4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenol
CID 135557857
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5031729
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
5-nitro-2-[2-(2-phenylmethoxyphenyl)ethenyl]quinoline
CID 3395564
2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
CID 9447581
2-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7971613
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-nitroquinoline
CID 6185582
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2071581

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline?
The IUPAC name of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline (CID 5032950) is 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline.
What is the SMILES notation for 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline?
The canonical SMILES for 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline is CCCCOc1ccc(C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1OCC.
What is the InChIKey of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline?
The InChIKey is UDGMCAYHHTZQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-5-15-29-22-14-10-17(16-23(22)28-4-2)9-11-18-12-13-19-20(24-18)7-6-8-21(19)25(26)27/h6-14,16H,3-5,15H2,1-2H3.
What are the key properties of 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline?
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline has a molecular weight of 392.46 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline is sourced from PubChem (CID 5032950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).