3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal

C37H34F2N4O4 — CID 161283155

IUPAC3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal
SMILESCC(C)(C=O)c1ncccc1Oc1cnc2c(F)cccc2c1.CC(O)C(C)(C)c1ncccc1Oc1cnc2c(F)cccc2c1
InChIInChI=1S/C19H19FN2O2.C18H15FN2O2/c1-12(23)19(2,3)18-16(8-5-9-21-18)24-14-10-13-6-4-7-15(20)17(13)22-11-14;1-18(2,11-22)17-15(7-4-8-20-17)23-13-9-12-5-3-6-14(19)16(12)21-10-13/h4-12,23H,1-3H3;3-11H,1-2H3
InChIKeyVFIZTWZIZQVTPC-UHFFFAOYSA-N
MW636.70 g/mol
LogP8.26
Rot. Bonds8

About 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal

3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal (PubChem CID 161283155) has the molecular formula C37H34F2N4O4 and a molecular weight of 636.70 g/mol. Its IUPAC name is 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal
PubChem CID161283155
Molecular FormulaC37H34F2N4O4
Molecular Weight636.70 g/mol
Exact Mass636.25
IUPAC Name3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal
SMILESCC(C)(C=O)c1ncccc1Oc1cnc2c(F)cccc2c1.CC(O)C(C)(C)c1ncccc1Oc1cnc2c(F)cccc2c1
InChIInChI=1S/C19H19FN2O2.C18H15FN2O2/c1-12(23)19(2,3)18-16(8-5-9-21-18)24-14-10-13-6-4-7-15(20)17(13)22-11-14;1-18(2,11-22)17-15(7-4-8-20-17)23-13-9-12-5-3-6-14(19)16(12)21-10-13/h4-12,23H,1-3H3;3-11H,1-2H3
InChIKeyVFIZTWZIZQVTPC-UHFFFAOYSA-N
XLogP8.26
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal?
The IUPAC name of 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal (CID 161283155) is 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal.
What is the SMILES notation for 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal?
The canonical SMILES for 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal is CC(C)(C=O)c1ncccc1Oc1cnc2c(F)cccc2c1.CC(O)C(C)(C)c1ncccc1Oc1cnc2c(F)cccc2c1.
What is the InChIKey of 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal?
The InChIKey is VFIZTWZIZQVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2.C18H15FN2O2/c1-12(23)19(2,3)18-16(8-5-9-21-18)24-14-10-13-6-4-7-15(20)17(13)22-11-14;1-18(2,11-22)17-15(7-4-8-20-17)23-13-9-12-5-3-6-14(19)16(12)21-10-13/h4-12,23H,1-3H3;3-11H,1-2H3.
What are the key properties of 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal?
3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal has a molecular weight of 636.70 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-3-methylbutan-2-ol;2-[3-(8-fluoroquinolin-3-yl)oxy-2-pyridinyl]-2-methylpropanal is sourced from PubChem (CID 161283155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).