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

C46H38N2O4-2 — CID 101175160

IUPAC4-(1-butylquinolin-2-ylidene)-2-[4-[4-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]phenyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1C(=C2C(=O)C(c3ccc(-c4ccc(C5=C([O-])C(=C6C=Cc7ccccc7N6CCCC)C5=O)cc4)cc3)=C2[O-])C=Cc2ccccc21
InChIInChI=1S/C46H40N2O4/c1-3-5-27-47-35-13-9-7-11-31(35)23-25-37(47)41-43(49)39(44(41)50)33-19-15-29(16-20-33)30-17-21-34(22-18-30)40-45(51)42(46(40)52)38-26-24-32-12-8-10-14-36(32)48(38)28-6-4-2/h7-26,49,51H,3-6,27-28H2,1-2H3/p-2
InChIKeyAKAWHRGCUDQXLA-UHFFFAOYSA-L
MW682.82 g/mol
LogP7.84
Rot. Bonds9

About 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

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 (PubChem CID 101175160) has the molecular formula C46H38N2O4-2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(1-butylquinolin-2-ylidene)-2-[4-[4-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]phenyl]-3-oxocyclobuten-1-olate
PubChem CID101175160
Molecular FormulaC46H38N2O4-2
Molecular Weight682.82 g/mol
Exact Mass682.28
IUPAC Name4-(1-butylquinolin-2-ylidene)-2-[4-[4-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]phenyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1C(=C2C(=O)C(c3ccc(-c4ccc(C5=C([O-])C(=C6C=Cc7ccccc7N6CCCC)C5=O)cc4)cc3)=C2[O-])C=Cc2ccccc21
InChIInChI=1S/C46H40N2O4/c1-3-5-27-47-35-13-9-7-11-31(35)23-25-37(47)41-43(49)39(44(41)50)33-19-15-29(16-20-33)30-17-21-34(22-18-30)40-45(51)42(46(40)52)38-26-24-32-12-8-10-14-36(32)48(38)28-6-4-2/h7-26,49,51H,3-6,27-28H2,1-2H3/p-2
InChIKeyAKAWHRGCUDQXLA-UHFFFAOYSA-L
XLogP7.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
3-[(E)-(1-butylquinolin-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 101353829
(2E)-2-(1-ethylquinolin-2-ylidene)-1-methylindol-3-one
CID 6157777
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
1-butyl-4-methyl-3H-quinoxalin-2-one
CID 117006618
5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 4690986
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
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51450155
2-[(1-butylquinolin-2-ylidene)methyl]-4-[4-[3-[(1-butylquinolin-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]phenyl]cyclobutane-1,3-diol
CID 164791426
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1C(=C2C(=O)C(c3ccc(-c4ccc(C5=C([O-])C(=C6C=Cc7ccccc7N6CCCC)C5=O)cc4)cc3)=C2[O-])C=Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is AKAWHRGCUDQXLA-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H40N2O4/c1-3-5-27-47-35-13-9-7-11-31(35)23-25-37(47)41-43(49)39(44(41)50)33-19-15-29(16-20-33)30-17-21-34(22-18-30)40-45(51)42(46(40)52)38-26-24-32-12-8-10-14-36(32)48(38)28-6-4-2/h7-26,49,51H,3-6,27-28H2,1-2H3/p-2.
What are the key properties of 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?
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 has a molecular weight of 682.82 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101175160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).