methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate

C32H27FN4O5 — CID 146638191

IUPACmethyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate
SMILESC=C(/C=C\C(=C(/C)C(C)Oc1cc2cc(F)ccc2nc1N1C(=O)c2ccccc2C1=O)n1cccn1)CC(=O)OC
InChIInChI=1S/C32H27FN4O5/c1-19(16-29(38)41-4)10-13-27(36-15-7-14-34-36)20(2)21(3)42-28-18-22-17-23(33)11-12-26(22)35-30(28)37-31(39)24-8-5-6-9-25(24)32(37)40/h5-15,17-18,21H,1,16H2,2-4H3/b13-10-,27-20-
InChIKeyMZFHLHDVAQXCOM-VMAZLPDWSA-N
MW566.59 g/mol
LogP5.74
Rot. Bonds9

About methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate

methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate (PubChem CID 146638191) has the molecular formula C32H27FN4O5 and a molecular weight of 566.59 g/mol. Its IUPAC name is methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate
PubChem CID146638191
Molecular FormulaC32H27FN4O5
Molecular Weight566.59 g/mol
Exact Mass566.20
IUPAC Namemethyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate
SMILESC=C(/C=C\C(=C(/C)C(C)Oc1cc2cc(F)ccc2nc1N1C(=O)c2ccccc2C1=O)n1cccn1)CC(=O)OC
InChIInChI=1S/C32H27FN4O5/c1-19(16-29(38)41-4)10-13-27(36-15-7-14-34-36)20(2)21(3)42-28-18-22-17-23(33)11-12-26(22)35-30(28)37-31(39)24-8-5-6-9-25(24)32(37)40/h5-15,17-18,21H,1,16H2,2-4H3/b13-10-,27-20-
InChIKeyMZFHLHDVAQXCOM-VMAZLPDWSA-N
XLogP5.74
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate?
The IUPAC name of methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate (CID 146638191) is methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate.
What is the SMILES notation for methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate?
The canonical SMILES for methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate is C=C(/C=C\C(=C(/C)C(C)Oc1cc2cc(F)ccc2nc1N1C(=O)c2ccccc2C1=O)n1cccn1)CC(=O)OC.
What is the InChIKey of methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate?
The InChIKey is MZFHLHDVAQXCOM-VMAZLPDWSA-N. The full InChI is InChI=1S/C32H27FN4O5/c1-19(16-29(38)41-4)10-13-27(36-15-7-14-34-36)20(2)21(3)42-28-18-22-17-23(33)11-12-26(22)35-30(28)37-31(39)24-8-5-6-9-25(24)32(37)40/h5-15,17-18,21H,1,16H2,2-4H3/b13-10-,27-20-.
What are the key properties of methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate?
methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate has a molecular weight of 566.59 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,6Z)-8-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxy-7-methyl-3-methylidene-6-pyrazol-1-ylnona-4,6-dienoate is sourced from PubChem (CID 146638191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).