(5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

C29H33NO4S — CID 143098319

About (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

(5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 143098319) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

• Compound Name: (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• PubChem CID: 143098319
• Molecular Formula: C29H33NO4S
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.21
• IUPAC Name: (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• SMILES: C=CCC(O)C/C=C\SC/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C29H33NO4S/c1-6-8-19(31)9-7-15-35-16-14-24-26-20(27-23(34-24)13-12-22(32)28(27)33-5)10-11-21-25(26)18(2)17-29(3,4)30-21/h6-7,10-15,17,19,30-32H,1,8-9,16H2,2-5H3/b15-7-,24-14-
• InChIKey: PNZWOOHVRRYEFZ-HKQCIUOCSA-N
• XLogP: 6.98
• TPSA: 70.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The IUPAC name of (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (CID 143098319) is (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

What is the SMILES notation for (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The canonical SMILES for (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is C=CCC(O)C/C=C\SC/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3.

What is the InChIKey of (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The InChIKey is PNZWOOHVRRYEFZ-HKQCIUOCSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-6-8-19(31)9-7-15-35-16-14-24-26-20(27-23(34-24)13-12-22(32)28(27)33-5)10-11-21-25(26)18(2)17-29(3,4)30-21/h6-7,10-15,17,19,30-32H,1,8-9,16H2,2-5H3/b15-7-,24-14-.

What are the key properties of (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

(5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 491.65 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[2-[(1Z)-4-hydroxyhepta-1,6-dienyl]sulfanylethylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 143098319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).