dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

C36H24Cl2FNO4 — CID 139246066

About dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246066) has the molecular formula C36H24Cl2FNO4 and a molecular weight of 624.50 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
• PubChem CID: 139246066
• Molecular Formula: C36H24Cl2FNO4
• Molecular Weight: 624.50 g/mol
• Exact Mass: 623.11
• IUPAC Name: dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
• SMILES: COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2cccc(F)c2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
• InChI: InChI=1S/C36H24Cl2FNO4/c1-43-35(41)33(32-29-19-23(37)12-14-27(29)28-15-13-24(38)20-30(28)32)34(36(42)44-2)40-17-16-22(26-8-3-4-9-31(26)40)11-10-21-6-5-7-25(39)18-21/h3-20H,1-2H3/b11-10+,34-33-
• InChIKey: ZZSRYYYWSGPKMG-UBRQZCIQSA-N
• XLogP: 8.48
• TPSA: 56.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.50
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246066) is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2cccc(F)c2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21.

What is the InChIKey of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The InChIKey is ZZSRYYYWSGPKMG-UBRQZCIQSA-N. The full InChI is InChI=1S/C36H24Cl2FNO4/c1-43-35(41)33(32-29-19-23(37)12-14-27(29)28-15-13-24(38)20-30(28)32)34(36(42)44-2)40-17-16-22(26-8-3-4-9-31(26)40)11-10-21-6-5-7-25(39)18-21/h3-20H,1-2H3/b11-10+,34-33-.

What are the key properties of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 624.50 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).