methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate

C31H23FN2O4 — CID 160859055

IUPACmethyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate
SMILESCOC(=O)c1ccc(C(F)(C(=O)Cc2cccc3cccnc23)C(=O)Cc2cccc3cccnc23)cc1
InChIInChI=1S/C31H23FN2O4/c1-38-30(37)22-12-14-25(15-13-22)31(32,26(35)18-23-8-2-6-20-10-4-16-33-28(20)23)27(36)19-24-9-3-7-21-11-5-17-34-29(21)24/h2-17H,18-19H2,1H3
InChIKeySKFYYNCQYDJZTD-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.36
Rot. Bonds8

About methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate

methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate (PubChem CID 160859055) has the molecular formula C31H23FN2O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate
PubChem CID160859055
Molecular FormulaC31H23FN2O4
Molecular Weight506.53 g/mol
Exact Mass506.16
IUPAC Namemethyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate
SMILESCOC(=O)c1ccc(C(F)(C(=O)Cc2cccc3cccnc23)C(=O)Cc2cccc3cccnc23)cc1
InChIInChI=1S/C31H23FN2O4/c1-38-30(37)22-12-14-25(15-13-22)31(32,26(35)18-23-8-2-6-20-10-4-16-33-28(20)23)27(36)19-24-9-3-7-21-11-5-17-34-29(21)24/h2-17H,18-19H2,1H3
InChIKeySKFYYNCQYDJZTD-UHFFFAOYSA-N
XLogP5.36
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate?
The IUPAC name of methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate (CID 160859055) is methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate.
What is the SMILES notation for methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate?
The canonical SMILES for methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate is COC(=O)c1ccc(C(F)(C(=O)Cc2cccc3cccnc23)C(=O)Cc2cccc3cccnc23)cc1.
What is the InChIKey of methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate?
The InChIKey is SKFYYNCQYDJZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O4/c1-38-30(37)22-12-14-25(15-13-22)31(32,26(35)18-23-8-2-6-20-10-4-16-33-28(20)23)27(36)19-24-9-3-7-21-11-5-17-34-29(21)24/h2-17H,18-19H2,1H3.
What are the key properties of methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate?
methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate has a molecular weight of 506.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]benzoate is sourced from PubChem (CID 160859055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).