3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione

C36H38N2O4 — CID 11039020

IUPAC3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCCN(CCCC)c1ccc(-c2c(-c3c(/C=C4\C=Cc5ccccc5N4CCCC)c(=O)c3=O)c(=O)c2=O)cc1
InChIInChI=1S/C36H38N2O4/c1-4-7-20-37(21-8-5-2)26-17-15-25(16-18-26)30-32(36(42)34(30)40)31-28(33(39)35(31)41)23-27-19-14-24-12-10-11-13-29(24)38(27)22-9-6-3/h10-19,23H,4-9,20-22H2,1-3H3/b27-23+
InChIKeySYHWDLALDQLBJS-SLEBQGDGSA-N
MW562.71 g/mol
LogP6.29
Rot. Bonds13

About 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione

3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 11039020) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID11039020
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCCN(CCCC)c1ccc(-c2c(-c3c(/C=C4\C=Cc5ccccc5N4CCCC)c(=O)c3=O)c(=O)c2=O)cc1
InChIInChI=1S/C36H38N2O4/c1-4-7-20-37(21-8-5-2)26-17-15-25(16-18-26)30-32(36(42)34(30)40)31-28(33(39)35(31)41)23-27-19-14-24-12-10-11-13-29(24)38(27)22-9-6-3/h10-19,23H,4-9,20-22H2,1-3H3/b27-23+
InChIKeySYHWDLALDQLBJS-SLEBQGDGSA-N
XLogP6.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 101353829
2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
CID 164791426
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
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
(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-[4-(dibutylamino)phenyl]aniline
CID 174369648
N,N-dibutyl-4-methanehydrazonoylaniline
CID 168529188
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
4-dimethylazaniumylidene-2-[4-(dioctadecylamino)phenyl]-3-oxocyclobuten-1-olate
CID 101371952
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632
4-(dibutylamino)-2,6-diphenylphenol
CID 22095865

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 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) is 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione is CCCCN(CCCC)c1ccc(-c2c(-c3c(/C=C4\C=Cc5ccccc5N4CCCC)c(=O)c3=O)c(=O)c2=O)cc1.
What is the InChIKey of 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is SYHWDLALDQLBJS-SLEBQGDGSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-4-7-20-37(21-8-5-2)26-17-15-25(16-18-26)30-32(36(42)34(30)40)31-28(33(39)35(31)41)23-27-19-14-24-12-10-11-13-29(24)38(27)22-9-6-3/h10-19,23H,4-9,20-22H2,1-3H3/b27-23+.
What are the key properties of 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione?
3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 562.71 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-[2-[4-(dibutylamino)phenyl]-3,4-dioxocyclobuten-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11039020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).