3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

C29H28ClNO2 — CID 68521041

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

3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol (PubChem CID 68521041) has the molecular formula C29H28ClNO2 and a molecular weight of 458.00 g/mol. Its IUPAC name is 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• PubChem CID: 68521041
• Molecular Formula: C29H28ClNO2
• Molecular Weight: 458.00 g/mol
• Exact Mass: 457.18
• IUPAC Name: 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• SMILES: CC(C)(O)c1ccccc1C(CCO)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H28ClNO2/c1-29(2,33)27-9-4-3-8-26(27)25(16-17-32)22-7-5-6-20(18-22)10-14-24-15-12-21-11-13-23(30)19-28(21)31-24/h3-15,18-19,25,32-33H,16-17H2,1-2H3
• InChIKey: KNXODXRBRJRKDI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.00
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol (CID 68521041) is 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol.

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

The canonical SMILES for 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol is CC(C)(O)c1ccccc1C(CCO)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

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

The InChIKey is KNXODXRBRJRKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO2/c1-29(2,33)27-9-4-3-8-26(27)25(16-17-32)22-7-5-6-20(18-22)10-14-24-15-12-21-11-13-23(30)19-28(21)31-24/h3-15,18-19,25,32-33H,16-17H2,1-2H3.

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

3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol has a molecular weight of 458.00 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol is sourced from PubChem (CID 68521041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).