1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate

C24H24FNO4 — CID 118670311

IUPAC1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccc2ncccc2c1)Oc1ccc(F)cc1
InChIInChI=1S/C24H24FNO4/c25-19-10-12-20(13-11-19)29-23(27)8-4-2-1-3-5-9-24(28)30-21-14-15-22-18(17-21)7-6-16-26-22/h6-7,10-17H,1-5,8-9H2
InChIKeyXUKXFBIVVMRWKV-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.62
Rot. Bonds10

About 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate

1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate (PubChem CID 118670311) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate.

Molecular Properties

Compound Name1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate
PubChem CID118670311
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccc2ncccc2c1)Oc1ccc(F)cc1
InChIInChI=1S/C24H24FNO4/c25-19-10-12-20(13-11-19)29-23(27)8-4-2-1-3-5-9-24(28)30-21-14-15-22-18(17-21)7-6-16-26-22/h6-7,10-17H,1-5,8-9H2
InChIKeyXUKXFBIVVMRWKV-UHFFFAOYSA-N
XLogP5.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate?
The IUPAC name of 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate (CID 118670311) is 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate.
What is the SMILES notation for 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate?
The canonical SMILES for 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate is O=C(CCCCCCCC(=O)Oc1ccc2ncccc2c1)Oc1ccc(F)cc1.
What is the InChIKey of 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate?
The InChIKey is XUKXFBIVVMRWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c25-19-10-12-20(13-11-19)29-23(27)8-4-2-1-3-5-9-24(28)30-21-14-15-22-18(17-21)7-6-16-26-22/h6-7,10-17H,1-5,8-9H2.
What are the key properties of 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate?
1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate has a molecular weight of 409.46 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate is sourced from PubChem (CID 118670311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).