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

C40H31NO8 — CID 139246110

IUPACdimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(C(=O)OC)cc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C40H31NO8/c1-46-37(42)26-20-17-24(18-21-26)16-19-25-22-23-41(32-15-8-7-10-27(25)32)36(40(45)49-4)35(39(44)48-3)34-29-12-6-5-11-28(29)33-30(34)13-9-14-31(33)38(43)47-2/h5-23H,1-4H3/b19-16+,36-35-
InChIKeyYAWXFMMNRHANHO-LAOMWXEOSA-N
MW653.69 g/mol
LogP6.61
Rot. Bonds8

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

dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246110) has the molecular formula C40H31NO8 and a molecular weight of 653.69 g/mol. Its IUPAC name is dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
PubChem CID139246110
Molecular FormulaC40H31NO8
Molecular Weight653.69 g/mol
Exact Mass653.20
IUPAC Namedimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(C(=O)OC)cc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C40H31NO8/c1-46-37(42)26-20-17-24(18-21-26)16-19-25-22-23-41(32-15-8-7-10-27(25)32)36(40(45)49-4)35(39(44)48-3)34-29-12-6-5-11-28(29)33-30(34)13-9-14-31(33)38(43)47-2/h5-23H,1-4H3/b19-16+,36-35-
InChIKeyYAWXFMMNRHANHO-LAOMWXEOSA-N
XLogP6.61
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
CID 139246102
[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate
CID 54248660
(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
CID 66963673
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[2-(2-phenylsulfanylphenyl)ethenyl]benzoate
CID 54354248
methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate
CID 123842974
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 54117004

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246110) is dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(C(=O)OC)cc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21.
What is the InChIKey of dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is YAWXFMMNRHANHO-LAOMWXEOSA-N. The full InChI is InChI=1S/C40H31NO8/c1-46-37(42)26-20-17-24(18-21-26)16-19-25-22-23-41(32-15-8-7-10-27(25)32)36(40(45)49-4)35(39(44)48-3)34-29-12-6-5-11-28(29)33-30(34)13-9-14-31(33)38(43)47-2/h5-23H,1-4H3/b19-16+,36-35-.
What are the key properties of dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 653.69 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).