10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol

C31H27NO3S — CID 72753654

About 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol

10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 72753654) has the molecular formula C31H27NO3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

• Compound Name: 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol
• PubChem CID: 72753654
• Molecular Formula: C31H27NO3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.17
• IUPAC Name: 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol
• SMILES: COc1c(O)ccc2c1-c1ccc3c(c1C(=Cc1cccc(-c4ccsc4)c1)O2)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C31H27NO3S/c1-18-16-31(2,3)32-23-9-8-22-28(27(18)23)26(35-25-11-10-24(33)30(34-4)29(22)25)15-19-6-5-7-20(14-19)21-12-13-36-17-21/h5-17,32-33H,1-4H3
• InChIKey: KPICRRQXJIKREI-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The IUPAC name of 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol (CID 72753654) is 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol.

What is the SMILES notation for 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The canonical SMILES for 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol is COc1c(O)ccc2c1-c1ccc3c(c1C(=Cc1cccc(-c4ccsc4)c1)O2)C(C)=CC(C)(C)N3.

What is the InChIKey of 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

The InChIKey is KPICRRQXJIKREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3S/c1-18-16-31(2,3)32-23-9-8-22-28(27(18)23)26(35-25-11-10-24(33)30(34-4)29(22)25)15-19-6-5-7-20(14-19)21-12-13-36-17-21/h5-17,32-33H,1-4H3.

What are the key properties of 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol?

10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 493.63 g/mol, XLogP of 8.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methoxy-2,2,4-trimethyl-5-[(3-thiophen-3-ylphenyl)methylidene]-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 72753654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).