methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate

C30H21FN4O5 — CID 146591787

IUPACmethyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(C(C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C30H21FN4O5/c1-17(23-15-18(30(38)39-2)8-11-25(23)34-13-5-12-32-34)40-26-16-19-14-20(31)9-10-24(19)33-27(26)35-28(36)21-6-3-4-7-22(21)29(35)37/h3-17H,1-2H3
InChIKeySOBRHQXWYLHIQL-UHFFFAOYSA-N
MW536.52 g/mol
LogP5.29
Rot. Bonds6

About methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate

methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 146591787) has the molecular formula C30H21FN4O5 and a molecular weight of 536.52 g/mol. Its IUPAC name is methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
PubChem CID146591787
Molecular FormulaC30H21FN4O5
Molecular Weight536.52 g/mol
Exact Mass536.15
IUPAC Namemethyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(C(C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C30H21FN4O5/c1-17(23-15-18(30(38)39-2)8-11-25(23)34-13-5-12-32-34)40-26-16-19-14-20(31)9-10-24(19)33-27(26)35-28(36)21-6-3-4-7-22(21)29(35)37/h3-17H,1-2H3
InChIKeySOBRHQXWYLHIQL-UHFFFAOYSA-N
XLogP5.29
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate (CID 146591787) is methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c(C(C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is SOBRHQXWYLHIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN4O5/c1-17(23-15-18(30(38)39-2)8-11-25(23)34-13-5-12-32-34)40-26-16-19-14-20(31)9-10-24(19)33-27(26)35-28(36)21-6-3-4-7-22(21)29(35)37/h3-17H,1-2H3.
What are the key properties of methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 536.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146591787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).