4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol

C26H26F2N2O2 — CID 167092426

IUPAC4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol
SMILESCc1cc(F)c2nc(CCC(C)(O)c3ccnc4c(F)cc(C)cc34)cc(C(C)O)c2c1
InChIInChI=1S/C26H26F2N2O2/c1-14-9-19-18(16(3)31)13-17(30-25(19)23(28)12-14)5-7-26(4,32)21-6-8-29-24-20(21)10-15(2)11-22(24)27/h6,8-13,16,31-32H,5,7H2,1-4H3
InChIKeyYTEZYRVLZNCCDL-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.57
Rot. Bonds5

About 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol

4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol (PubChem CID 167092426) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol.

Molecular Properties

Compound Name4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol
PubChem CID167092426
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol
SMILESCc1cc(F)c2nc(CCC(C)(O)c3ccnc4c(F)cc(C)cc34)cc(C(C)O)c2c1
InChIInChI=1S/C26H26F2N2O2/c1-14-9-19-18(16(3)31)13-17(30-25(19)23(28)12-14)5-7-26(4,32)21-6-8-29-24-20(21)10-15(2)11-22(24)27/h6,8-13,16,31-32H,5,7H2,1-4H3
InChIKeyYTEZYRVLZNCCDL-UHFFFAOYSA-N
XLogP5.57
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol?
The IUPAC name of 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol (CID 167092426) is 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol.
What is the SMILES notation for 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol?
The canonical SMILES for 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol is Cc1cc(F)c2nc(CCC(C)(O)c3ccnc4c(F)cc(C)cc34)cc(C(C)O)c2c1.
What is the InChIKey of 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol?
The InChIKey is YTEZYRVLZNCCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-14-9-19-18(16(3)31)13-17(30-25(19)23(28)12-14)5-7-26(4,32)21-6-8-29-24-20(21)10-15(2)11-22(24)27/h6,8-13,16,31-32H,5,7H2,1-4H3.
What are the key properties of 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol?
4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol has a molecular weight of 436.50 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol is sourced from PubChem (CID 167092426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).