7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine

C34H29NO4 — CID 174691765

About 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine

7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine (PubChem CID 174691765) has the molecular formula C34H29NO4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine
• PubChem CID: 174691765
• Molecular Formula: C34H29NO4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.21
• IUPAC Name: 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine
• SMILES: COc1cc(-c2cc3nccc(-c4cc5c6c(ccc5c5ccccc45)CCCC6)c3o2)cc(OC)c1OC
• InChI: InChI=1S/C34H29NO4/c1-36-31-16-21(17-32(37-2)34(31)38-3)30-19-29-33(39-30)26(14-15-35-29)28-18-27-22-9-5-4-8-20(22)12-13-25(27)23-10-6-7-11-24(23)28/h6-7,10-19H,4-5,8-9H2,1-3H3
• InChIKey: VSVKQVMCGMGQOJ-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 53.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine?

The IUPAC name of 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine (CID 174691765) is 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine.

What is the SMILES notation for 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine?

The canonical SMILES for 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine is COc1cc(-c2cc3nccc(-c4cc5c6c(ccc5c5ccccc45)CCCC6)c3o2)cc(OC)c1OC.

What is the InChIKey of 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine?

The InChIKey is VSVKQVMCGMGQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO4/c1-36-31-16-21(17-32(37-2)34(31)38-3)30-19-29-33(39-30)26(14-15-35-29)28-18-27-22-9-5-4-8-20(22)12-13-25(27)23-10-6-7-11-24(23)28/h6-7,10-19H,4-5,8-9H2,1-3H3.

What are the key properties of 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine?

7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine has a molecular weight of 515.61 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2,3,4-tetrahydrochrysen-6-yl)-2-(3,4,5-trimethoxyphenyl)furo[3,2-b]pyridine is sourced from PubChem (CID 174691765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).