4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

C29H29ClN2O2 — CID 18675694

About 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (PubChem CID 18675694) has the molecular formula C29H29ClN2O2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
• PubChem CID: 18675694
• Molecular Formula: C29H29ClN2O2
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.19
• IUPAC Name: 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
• SMILES: C=Cc1ccc2c(c1)C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C29H29ClN2O2/c1-2-21-7-12-27-23(19-21)20-22(26-6-3-15-31-28(26)34-27)5-4-16-32-17-13-29(33,14-18-32)24-8-10-25(30)11-9-24/h2-3,5-12,15,19,33H,1,4,13-14,16-18,20H2/b22-5-
• InChIKey: UXWOXUZZVHKWHH-IOMHPIHLSA-N
• XLogP: 6.48
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The IUPAC name of 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol (CID 18675694) is 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol.

What is the SMILES notation for 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The canonical SMILES for 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is C=Cc1ccc2c(c1)C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

What is the InChIKey of 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

The InChIKey is UXWOXUZZVHKWHH-IOMHPIHLSA-N. The full InChI is InChI=1S/C29H29ClN2O2/c1-2-21-7-12-27-23(19-21)20-22(26-6-3-15-31-28(26)34-27)5-4-16-32-17-13-29(33,14-18-32)24-8-10-25(30)11-9-24/h2-3,5-12,15,19,33H,1,4,13-14,16-18,20H2/b22-5-.

What are the key properties of 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol?

4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol has a molecular weight of 473.02 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol is sourced from PubChem (CID 18675694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).