1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

C29H27F2NO2 — CID 56977613

About 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol (PubChem CID 56977613) has the molecular formula C29H27F2NO2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• PubChem CID: 56977613
• Molecular Formula: C29H27F2NO2
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• SMILES: CC(C)(O)c1ccccc1CCC(O)c1cccc(C=Cc2ccc3cc(F)c(F)cc3n2)c1
• InChI: InChI=1S/C29H27F2NO2/c1-29(2,34)24-9-4-3-7-20(24)12-15-28(33)22-8-5-6-19(16-22)10-13-23-14-11-21-17-25(30)26(31)18-27(21)32-23/h3-11,13-14,16-18,28,33-34H,12,15H2,1-2H3
• InChIKey: XJBMADMLIGHGQA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol?

The IUPAC name of 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol (CID 56977613) is 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol.

What is the SMILES notation for 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol?

The canonical SMILES for 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol is CC(C)(O)c1ccccc1CCC(O)c1cccc(C=Cc2ccc3cc(F)c(F)cc3n2)c1.

What is the InChIKey of 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol?

The InChIKey is XJBMADMLIGHGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO2/c1-29(2,34)24-9-4-3-7-20(24)12-15-28(33)22-8-5-6-19(16-22)10-13-23-14-11-21-17-25(30)26(31)18-27(21)32-23/h3-11,13-14,16-18,28,33-34H,12,15H2,1-2H3.

What are the key properties of 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol?

1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol has a molecular weight of 459.54 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol is sourced from PubChem (CID 56977613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).