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

C40H34N2O6 — CID 139246064

IUPACdimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C40H34N2O6/c1-41(2)27-21-18-25(19-22-27)17-20-26-23-24-42(33-16-9-8-11-28(26)33)37(40(45)48-5)36(39(44)47-4)35-30-13-7-6-12-29(30)34-31(35)14-10-15-32(34)38(43)46-3/h6-24H,1-5H3/b37-36-
InChIKeyYJHVFWKLNOGNCL-KRYSQPQISA-N
MW638.72 g/mol
LogP6.89
Rot. Bonds8

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

dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (PubChem CID 139246064) has the molecular formula C40H34N2O6 and a molecular weight of 638.72 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
PubChem CID139246064
Molecular FormulaC40H34N2O6
Molecular Weight638.72 g/mol
Exact Mass638.24
IUPAC Namedimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C40H34N2O6/c1-41(2)27-21-18-25(19-22-27)17-20-26-23-24-42(33-16-9-8-11-28(26)33)37(40(45)48-5)36(39(44)47-4)35-30-13-7-6-12-29(30)34-31(35)14-10-15-32(34)38(43)46-3/h6-24H,1-5H3/b37-36-
InChIKeyYJHVFWKLNOGNCL-KRYSQPQISA-N
XLogP6.89
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

Analyze dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate with MolForge

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Related Compounds

2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
Methyl 4-[1-(2-morpholin-4-ylethyl)indole-3-carbonyl]naphthalene-1-carboxylate
CID 72948426
2-[5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-quinolyl]benzoic acid
CID 126594048
Methyl 5-quinolin-4-ylpyridine-2-carboxylate
CID 137640236
Methyl 5-(2-methylquinolin-4-yl)pyridine-2-carboxylate
CID 137645167
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
dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246068
dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246070
dimethyl (Z)-2-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246072
Methyl 2-(8-fluoroquinolin-6-yl)benzoate
CID 145721449
Methyl 2-(3-(trifluoromethyl)quinolin-6-yl)benzoate
CID 145721481
8-Quinolylmethyl 2-methylbenzoate
CID 41842904

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]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-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (CID 139246064) is dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]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-[4-(dimethylamino)phenyl]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-[4-(dimethylamino)phenyl]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/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21.
What is the InChIKey of dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
The InChIKey is YJHVFWKLNOGNCL-KRYSQPQISA-N. The full InChI is InChI=1S/C40H34N2O6/c1-41(2)27-21-18-25(19-22-27)17-20-26-23-24-42(33-16-9-8-11-28(26)33)37(40(45)48-5)36(39(44)47-4)35-30-13-7-6-12-29(30)34-31(35)14-10-15-32(34)38(43)46-3/h6-24H,1-5H3/b37-36-.
What are the key properties of dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate has a molecular weight of 638.72 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate is sourced from PubChem (CID 139246064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).