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

C38H29NO6 — CID 139246058

IUPACdimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C38H29NO6/c1-43-36(40)30-18-11-17-29-32(30)27-15-7-8-16-28(27)33(29)34(37(41)44-2)35(38(42)45-3)39-23-22-25(26-14-9-10-19-31(26)39)21-20-24-12-5-4-6-13-24/h4-23H,1-3H3/b21-20+,35-34-
InChIKeyOQILDYGHMZNJFR-ORDNKBINSA-N
MW595.65 g/mol
LogP6.82
Rot. Bonds7

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

dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246058) has the molecular formula C38H29NO6 and a molecular weight of 595.65 g/mol. Its IUPAC name is dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
PubChem CID139246058
Molecular FormulaC38H29NO6
Molecular Weight595.65 g/mol
Exact Mass595.20
IUPAC Namedimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)c2ccccc21)[c-]1c2ccccc2c2c(C(=O)OC)cccc21
InChIInChI=1S/C38H29NO6/c1-43-36(40)30-18-11-17-29-32(30)27-15-7-8-16-28(27)33(29)34(37(41)44-2)35(38(42)45-3)39-23-22-25(26-14-9-10-19-31(26)39)21-20-24-12-5-4-6-13-24/h4-23H,1-3H3/b21-20+,35-34-
InChIKeyOQILDYGHMZNJFR-ORDNKBINSA-N
XLogP6.82
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 56.82
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246058) is dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]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-phenylethenyl]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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)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-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is OQILDYGHMZNJFR-ORDNKBINSA-N. The full InChI is InChI=1S/C38H29NO6/c1-43-36(40)30-18-11-17-29-32(30)27-15-7-8-16-28(27)33(29)34(37(41)44-2)35(38(42)45-3)39-23-22-25(26-14-9-10-19-31(26)39)21-20-24-12-5-4-6-13-24/h4-23H,1-3H3/b21-20+,35-34-.
What are the key properties of dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(4-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 595.65 g/mol, XLogP of 6.82, 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-methoxycarbonylfluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).