4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline

C27H33FN2O4 — CID 70839384

IUPAC4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2cc(OCCC3CCOCC3)ccn2)nc2ccc(F)cc12
InChIInChI=1S/C27H33FN2O4/c1-3-4-12-33-27-19(2)25(30-24-6-5-21(28)16-23(24)27)18-34-26-17-22(7-11-29-26)32-15-10-20-8-13-31-14-9-20/h5-7,11,16-17,20H,3-4,8-10,12-15,18H2,1-2H3
InChIKeyGTWYIPSIPPIAFI-UHFFFAOYSA-N
MW468.57 g/mol
LogP6.03
Rot. Bonds11

About 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline

4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline (PubChem CID 70839384) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline.

Molecular Properties

Compound Name4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline
PubChem CID70839384
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2cc(OCCC3CCOCC3)ccn2)nc2ccc(F)cc12
InChIInChI=1S/C27H33FN2O4/c1-3-4-12-33-27-19(2)25(30-24-6-5-21(28)16-23(24)27)18-34-26-17-22(7-11-29-26)32-15-10-20-8-13-31-14-9-20/h5-7,11,16-17,20H,3-4,8-10,12-15,18H2,1-2H3
InChIKeyGTWYIPSIPPIAFI-UHFFFAOYSA-N
XLogP6.03
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline?
The IUPAC name of 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline (CID 70839384) is 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline.
What is the SMILES notation for 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline?
The canonical SMILES for 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline is CCCCOc1c(C)c(COc2cc(OCCC3CCOCC3)ccn2)nc2ccc(F)cc12.
What is the InChIKey of 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline?
The InChIKey is GTWYIPSIPPIAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-3-4-12-33-27-19(2)25(30-24-6-5-21(28)16-23(24)27)18-34-26-17-22(7-11-29-26)32-15-10-20-8-13-31-14-9-20/h5-7,11,16-17,20H,3-4,8-10,12-15,18H2,1-2H3.
What are the key properties of 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline?
4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline has a molecular weight of 468.57 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline is sourced from PubChem (CID 70839384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).