ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate

C30H31ClN2O4 — CID 66758683

About ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate

ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate (PubChem CID 66758683) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate
• PubChem CID: 66758683
• Molecular Formula: C30H31ClN2O4
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.20
• IUPAC Name: ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C30H31ClN2O4/c1-2-36-29(34)25-7-3-9-27-26(25)20-21(24-8-4-16-32-28(24)37-27)6-5-17-33-18-14-30(35,15-19-33)22-10-12-23(31)13-11-22/h3-4,6-13,16,35H,2,5,14-15,17-20H2,1H3
• InChIKey: XOJQJUICENQKKP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate?

The IUPAC name of ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate (CID 66758683) is ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate?

The canonical SMILES for ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

What is the InChIKey of ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate?

The InChIKey is XOJQJUICENQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-2-36-29(34)25-7-3-9-27-26(25)20-21(24-8-4-16-32-28(24)37-27)6-5-17-33-18-14-30(35,15-19-33)22-10-12-23(31)13-11-22/h3-4,6-13,16,35H,2,5,14-15,17-20H2,1H3.

What are the key properties of ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate?

ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate has a molecular weight of 519.04 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 66758683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).