4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C38H29N2O2+ — CID 58988369

IUPAC4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(=Cc2cc[n+](Cc3ccccc3)c3ccccc23)C(O)=C1C=C1C=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C38H28N2O2/c41-37-33(23-29-19-21-39(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(42)34(37)24-30-20-22-40(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-24H,25-26H2/p+1
InChIKeyBFWNBHXOFIMFKA-UHFFFAOYSA-O
MW545.66 g/mol
LogP7.57
Rot. Bonds6

About 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 58988369) has the molecular formula C38H29N2O2+ and a molecular weight of 545.66 g/mol. Its IUPAC name is 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID58988369
Molecular FormulaC38H29N2O2+
Molecular Weight545.66 g/mol
Exact Mass545.22
IUPAC Name4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESO=C1C(=Cc2cc[n+](Cc3ccccc3)c3ccccc23)C(O)=C1C=C1C=CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C38H28N2O2/c41-37-33(23-29-19-21-39(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(42)34(37)24-30-20-22-40(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-24H,25-26H2/p+1
InChIKeyBFWNBHXOFIMFKA-UHFFFAOYSA-O
XLogP7.57
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis(quinolin-4-ylmethylidene)cyclohexan-1-one
CID 76331990
(1E,4E)-1,5-di(quinolin-4-yl)penta-1,4-dien-3-one
CID 122177408
5-Hydroxy-4-oxo-1-[[4-(3-quinolyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 127050071
(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one
CID 132601743
2-(4-Quinolinylmethylene)malonic acid
CID 288912
(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
CID 139493359
(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 155277418
(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 155277422
4-[(1-Ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 161295458
5,6-Dioxo-4-quinolin-1-ium-1-ylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,9,11,13,15,17,19-octaen-3-olate
CID 13126081
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
4-[[6-[(E)-3-carboxyprop-1-enyl]-1-propylquinolin-1-ium-2-yl]methylidene]-2-[[6-[(E)-3-carboxyprop-1-enyl]-1-propylquinolin-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 101581988

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 58988369) is 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is O=C1C(=Cc2cc[n+](Cc3ccccc3)c3ccccc23)C(O)=C1C=C1C=CN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is BFWNBHXOFIMFKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H28N2O2/c41-37-33(23-29-19-21-39(25-27-11-3-1-4-12-27)35-17-9-7-15-31(29)35)38(42)34(37)24-30-20-22-40(26-28-13-5-2-6-14-28)36-18-10-8-16-32(30)36/h1-24H,25-26H2/p+1.
What are the key properties of 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 545.66 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 58988369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).