8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid

C21H20FNO6 — CID 2934506

IUPAC8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid
SMILESCc1ccc2cccc(OCCCOc3ccccc3F)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C19H18FNO2.C2H2O4/c1-14-10-11-15-6-4-9-18(19(15)21-14)23-13-5-12-22-17-8-3-2-7-16(17)20;3-1(4)2(5)6/h2-4,6-11H,5,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyMPWTWJXHKQRXIV-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.69
Rot. Bonds6

About 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid

8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid (PubChem CID 2934506) has the molecular formula C21H20FNO6 and a molecular weight of 401.39 g/mol. Its IUPAC name is 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid.

Molecular Properties

Compound Name8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid
PubChem CID2934506
Molecular FormulaC21H20FNO6
Molecular Weight401.39 g/mol
Exact Mass401.13
IUPAC Name8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid
SMILESCc1ccc2cccc(OCCCOc3ccccc3F)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C19H18FNO2.C2H2O4/c1-14-10-11-15-6-4-9-18(19(15)21-14)23-13-5-12-22-17-8-3-2-7-16(17)20;3-1(4)2(5)6/h2-4,6-11H,5,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyMPWTWJXHKQRXIV-UHFFFAOYSA-N
XLogP3.69
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
The IUPAC name of 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid (CID 2934506) is 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid.
What is the SMILES notation for 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
The canonical SMILES for 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid is Cc1ccc2cccc(OCCCOc3ccccc3F)c2n1.O=C(O)C(=O)O.
What is the InChIKey of 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
The InChIKey is MPWTWJXHKQRXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2.C2H2O4/c1-14-10-11-15-6-4-9-18(19(15)21-14)23-13-5-12-22-17-8-3-2-7-16(17)20;3-1(4)2(5)6/h2-4,6-11H,5,12-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid has a molecular weight of 401.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-fluorophenoxy)propoxy]-2-methylquinoline;oxalic acid is sourced from PubChem (CID 2934506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).