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

C38H28FNO6 — CID 139246068

IUPACdimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)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/c2cccc(F)c2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C38H28FNO6/c1-44-36(41)30-16-9-15-29-32(30)27-13-4-5-14-28(27)33(29)34(37(42)45-2)35(38(43)46-3)40-21-20-24(26-12-6-7-17-31(26)40)19-18-23-10-8-11-25(39)22-23/h4-22H,1-3H3/b19-18+,35-34-
InChIKeyGFIHMQJYOOAGCF-IOLBKAQXSA-N
MW613.64 g/mol
LogP6.96
Rot. Bonds7

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

dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (PubChem CID 139246068) has the molecular formula C38H28FNO6 and a molecular weight of 613.64 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)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-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
PubChem CID139246068
Molecular FormulaC38H28FNO6
Molecular Weight613.64 g/mol
Exact Mass613.19
IUPAC Namedimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)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/c2cccc(F)c2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C38H28FNO6/c1-44-36(41)30-16-9-15-29-32(30)27-13-4-5-14-28(27)33(29)34(37(42)45-2)35(38(43)46-3)40-21-20-24(26-12-6-7-17-31(26)40)19-18-23-10-8-11-25(39)22-23/h4-22H,1-3H3/b19-18+,35-34-
InChIKeyGFIHMQJYOOAGCF-IOLBKAQXSA-N
XLogP6.96
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 50901618
Isoquinolylphenylmethyl 4-fluorobenzoate
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methyl 4-[(Z)-2-fluoro-3-quinolin-8-ylprop-1-enyl]benzoate
CID 134852842
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-(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
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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)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-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate (CID 139246068) is dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)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/c2cccc(F)c2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21.
What is the InChIKey of dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
The InChIKey is GFIHMQJYOOAGCF-IOLBKAQXSA-N. The full InChI is InChI=1S/C38H28FNO6/c1-44-36(41)30-16-9-15-29-32(30)27-13-4-5-14-28(27)33(29)34(37(42)45-2)35(38(43)46-3)40-21-20-24(26-12-6-7-17-31(26)40)19-18-23-10-8-11-25(39)22-23/h4-22H,1-3H3/b19-18+,35-34-.
What are the key properties of dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate?
dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate has a molecular weight of 613.64 g/mol, XLogP of 6.96, 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-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate is sourced from PubChem (CID 139246068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).