4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline

C27H32FNO4 — CID 70839492

IUPAC4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline
SMILESCCCCOc1c(C)c(COc2cccc(OCC3CCOCC3)c2)nc2ccc(F)cc12
InChIInChI=1S/C27H32FNO4/c1-3-4-12-31-27-19(2)26(29-25-9-8-21(28)15-24(25)27)18-33-23-7-5-6-22(16-23)32-17-20-10-13-30-14-11-20/h5-9,15-16,20H,3-4,10-14,17-18H2,1-2H3
InChIKeyKERUZBVDPCCOAA-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.25
Rot. Bonds10

About 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline

4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline (PubChem CID 70839492) has the molecular formula C27H32FNO4 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline
PubChem CID70839492
Molecular FormulaC27H32FNO4
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline
SMILESCCCCOc1c(C)c(COc2cccc(OCC3CCOCC3)c2)nc2ccc(F)cc12
InChIInChI=1S/C27H32FNO4/c1-3-4-12-31-27-19(2)26(29-25-9-8-21(28)15-24(25)27)18-33-23-7-5-6-22(16-23)32-17-20-10-13-30-14-11-20/h5-9,15-16,20H,3-4,10-14,17-18H2,1-2H3
InChIKeyKERUZBVDPCCOAA-UHFFFAOYSA-N
XLogP6.25
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline?
The IUPAC name of 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline (CID 70839492) is 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline?
The canonical SMILES for 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline is CCCCOc1c(C)c(COc2cccc(OCC3CCOCC3)c2)nc2ccc(F)cc12.
What is the InChIKey of 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline?
The InChIKey is KERUZBVDPCCOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO4/c1-3-4-12-31-27-19(2)26(29-25-9-8-21(28)15-24(25)27)18-33-23-7-5-6-22(16-23)32-17-20-10-13-30-14-11-20/h5-9,15-16,20H,3-4,10-14,17-18H2,1-2H3.
What are the key properties of 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline?
4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline has a molecular weight of 453.55 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline is sourced from PubChem (CID 70839492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).