4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate

C40H34N2O4-2 — CID 101175148

IUPAC4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1C(=C2C(=O)C(c3cccc(C4=C([O-])C(=C5C=Cc6ccccc6N5CCCC)C4=O)c3)=C2[O-])C=Cc2ccccc21
InChIInChI=1S/C40H36N2O4/c1-3-5-22-41-29-16-9-7-12-25(29)18-20-31(41)35-37(43)33(38(35)44)27-14-11-15-28(24-27)34-39(45)36(40(34)46)32-21-19-26-13-8-10-17-30(26)42(32)23-6-4-2/h7-21,24,43,45H,3-6,22-23H2,1-2H3/p-2
InChIKeyJLRXASFEYCWQLH-UHFFFAOYSA-L
MW606.72 g/mol
LogP6.17
Rot. Bonds8

About 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate

4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate (PubChem CID 101175148) has the molecular formula C40H34N2O4-2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate
PubChem CID101175148
Molecular FormulaC40H34N2O4-2
Molecular Weight606.72 g/mol
Exact Mass606.25
IUPAC Name4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1C(=C2C(=O)C(c3cccc(C4=C([O-])C(=C5C=Cc6ccccc6N5CCCC)C4=O)c3)=C2[O-])C=Cc2ccccc21
InChIInChI=1S/C40H36N2O4/c1-3-5-22-41-29-16-9-7-12-25(29)18-20-31(41)35-37(43)33(38(35)44)27-14-11-15-28(24-27)34-39(45)36(40(34)46)32-21-19-26-13-8-10-17-30(26)42(32)23-6-4-2/h7-21,24,43,45H,3-6,22-23H2,1-2H3/p-2
InChIKeyJLRXASFEYCWQLH-UHFFFAOYSA-L
XLogP6.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

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
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CID 4690986
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CID 51450155
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Frequently Asked Questions

What is the IUPAC name of 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 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) is 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate is CCCCN1C(=C2C(=O)C(c3cccc(C4=C([O-])C(=C5C=Cc6ccccc6N5CCCC)C4=O)c3)=C2[O-])C=Cc2ccccc21.
What is the InChIKey of 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate?
The InChIKey is JLRXASFEYCWQLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H36N2O4/c1-3-5-22-41-29-16-9-7-12-25(29)18-20-31(41)35-37(43)33(38(35)44)27-14-11-15-28(24-27)34-39(45)36(40(34)46)32-21-19-26-13-8-10-17-30(26)42(32)23-6-4-2/h7-21,24,43,45H,3-6,22-23H2,1-2H3/p-2.
What are the key properties of 4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate?
4-(1-butylquinolin-2-ylidene)-2-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 606.72 g/mol, XLogP of 6.17, 8 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-[3-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 101175148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).