4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol

C29H31ClN2O4 — CID 18675687

About 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (PubChem CID 18675687) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
• PubChem CID: 18675687
• Molecular Formula: C29H31ClN2O4
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
• SMILES: OCCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
• InChI: InChI=1S/C29H31ClN2O4/c30-23-10-8-22(9-11-23)29(34)12-16-32(17-13-29)15-3-4-21-20-25-26(35-19-18-33)6-1-7-27(25)36-28-24(21)5-2-14-31-28/h1-2,4-11,14,33-34H,3,12-13,15-20H2/b21-4-
• InChIKey: HGMSNMHQOHEEBI-IGLQUIOVSA-N
• XLogP: 5.21
• TPSA: 75.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?

The IUPAC name of 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (CID 18675687) is 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-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-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?

The canonical SMILES for 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is OCCOc1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.

What is the InChIKey of 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?

The InChIKey is HGMSNMHQOHEEBI-IGLQUIOVSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c30-23-10-8-22(9-11-23)29(34)12-16-32(17-13-29)15-3-4-21-20-25-26(35-19-18-33)6-1-7-27(25)36-28-24(21)5-2-14-31-28/h1-2,4-11,14,33-34H,3,12-13,15-20H2/b21-4-.

What are the key properties of 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?

4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol has a molecular weight of 507.03 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(2-hydroxyethoxy)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is sourced from PubChem (CID 18675687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).