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

C29H29NO4S — CID 72958949

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

5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 72958949) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is 5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

• Compound Name: 5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• PubChem CID: 72958949
• Molecular Formula: C29H29NO4S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.18
• IUPAC Name: 5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• SMILES: C=CCC(O)c1ccsc1C=C1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C29H29NO4S/c1-6-7-20(31)17-12-13-35-24(17)14-23-26-18(27-22(34-23)11-10-21(32)28(27)33-5)8-9-19-25(26)16(2)15-29(3,4)30-19/h6,8-15,20,30-32H,1,7H2,2-5H3
• InChIKey: VWJPJDNSRIDXTE-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 70.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (CID 72958949) is 5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

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

The canonical SMILES for 5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is C=CCC(O)c1ccsc1C=C1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3.

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

The InChIKey is VWJPJDNSRIDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-6-7-20(31)17-12-13-35-24(17)14-23-26-18(27-22(34-23)11-10-21(32)28(27)33-5)8-9-19-25(26)16(2)15-29(3,4)30-19/h6,8-15,20,30-32H,1,7H2,2-5H3.

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

5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 487.62 g/mol, XLogP of 7.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1-hydroxybut-3-enyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 72958949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).