4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine

C29H27ClN2OS — CID 70168452

About 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine

4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine (PubChem CID 70168452) has the molecular formula C29H27ClN2OS and a molecular weight of 487.07 g/mol. Its IUPAC name is 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine.

Molecular Properties

• Compound Name: 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine
• PubChem CID: 70168452
• Molecular Formula: C29H27ClN2OS
• Molecular Weight: 487.07 g/mol
• Exact Mass: 486.15
• IUPAC Name: 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine
• SMILES: Clc1ccc(/C=C(/CN2CCSCC2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
• InChI: InChI=1S/C29H27ClN2OS/c30-26-10-5-22(6-11-26)19-25(20-32-15-17-34-18-16-32)23-8-13-28(14-9-23)33-21-27-12-7-24-3-1-2-4-29(24)31-27/h1-14,19H,15-18,20-21H2/b25-19-
• InChIKey: UBAKWUYUPCMPMY-PLRJNAJWSA-N
• XLogP: 7.06
• TPSA: 25.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.07
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine?

The IUPAC name of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine (CID 70168452) is 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine.

What is the SMILES notation for 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine?

The canonical SMILES for 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine is Clc1ccc(/C=C(/CN2CCSCC2)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1.

What is the InChIKey of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine?

The InChIKey is UBAKWUYUPCMPMY-PLRJNAJWSA-N. The full InChI is InChI=1S/C29H27ClN2OS/c30-26-10-5-22(6-11-26)19-25(20-32-15-17-34-18-16-32)23-8-13-28(14-9-23)33-21-27-12-7-24-3-1-2-4-29(24)31-27/h1-14,19H,15-18,20-21H2/b25-19-.

What are the key properties of 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine?

4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine has a molecular weight of 487.07 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enyl]thiomorpholine is sourced from PubChem (CID 70168452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).