dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate

C38H28ClNO6 — CID 139246078

About dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate

dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (PubChem CID 139246078) has the molecular formula C38H28ClNO6 and a molecular weight of 630.10 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
• PubChem CID: 139246078
• Molecular Formula: C38H28ClNO6
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.16
• IUPAC Name: dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
• SMILES: COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
• InChI: InChI=1S/C38H28ClNO6/c1-44-36(41)29-16-10-15-28-32(29)26-13-5-6-14-27(26)33(28)34(37(42)45-2)35(38(43)46-3)40-22-21-23(25-12-7-9-18-31(25)40)19-20-24-11-4-8-17-30(24)39/h4-22H,1-3H3/b20-19+,35-34-
• InChIKey: GXDAAQMVFNEETQ-IIAFDJCWSA-N
• XLogP: 7.48
• TPSA: 82.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (CID 139246078) is dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate.

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

The canonical SMILES for dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2Cl)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21.

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

The InChIKey is GXDAAQMVFNEETQ-IIAFDJCWSA-N. The full InChI is InChI=1S/C38H28ClNO6/c1-44-36(41)29-16-10-15-28-32(29)26-13-5-6-14-27(26)33(28)34(37(42)45-2)35(38(43)46-3)40-22-21-23(25-12-7-9-18-31(25)40)19-20-24-11-4-8-17-30(24)39/h4-22H,1-3H3/b20-19+,35-34-.

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

dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate has a molecular weight of 630.10 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-[4-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate is sourced from PubChem (CID 139246078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).