3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

C18H17NO3 — CID 101353829

IUPAC3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCN1/C(=C/c2c(O)c(=O)c2=O)C=Cc2ccccc21
InChIInChI=1S/C18H17NO3/c1-2-3-10-19-13(11-14-16(20)18(22)17(14)21)9-8-12-6-4-5-7-15(12)19/h4-9,11,20H,2-3,10H2,1H3/b13-11+
InChIKeyNQDVGIGJTRLVIT-ACCUITESSA-N
MW295.34 g/mol
LogP2.66
Rot. Bonds4

About 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 101353829) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID101353829
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCN1/C(=C/c2c(O)c(=O)c2=O)C=Cc2ccccc21
InChIInChI=1S/C18H17NO3/c1-2-3-10-19-13(11-14-16(20)18(22)17(14)21)9-8-12-6-4-5-7-15(12)19/h4-9,11,20H,2-3,10H2,1H3/b13-11+
InChIKeyNQDVGIGJTRLVIT-ACCUITESSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione
CID 11039020
2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
CID 164791426
(2E)-1-butyl-2-[(E)-3-(1-butyl-2H-quinolin-2-yl)prop-2-enylidene]quinoline
CID 5478290
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
4-(1-butylquinolin-2-ylidene)-2-[4-[4-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]phenyl]-3-oxocyclobuten-1-olate
CID 101175160
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 101363708
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate
CID 101175148
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
3-[(5-carbazol-9-yl-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130283151
11-butylbenzo[b][1]benzazepine;6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-hydroxyhexanamide;ethane;N-hydroxyformamide
CID 143892116

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 101353829) is 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is CCCCN1/C(=C/c2c(O)c(=O)c2=O)C=Cc2ccccc21.
What is the InChIKey of 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is NQDVGIGJTRLVIT-ACCUITESSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-3-10-19-13(11-14-16(20)18(22)17(14)21)9-8-12-6-4-5-7-15(12)19/h4-9,11,20H,2-3,10H2,1H3/b13-11+.
What are the key properties of 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 295.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101353829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).