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

C31H29ClN2O3 — CID 66758203

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

4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (PubChem CID 66758203) has the molecular formula C31H29ClN2O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
• PubChem CID: 66758203
• Molecular Formula: C31H29ClN2O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
• SMILES: OC1(c2ccc(Cl)cc2)CCN(CC/C=C2/Cc3c(cccc3-c3ccco3)Oc3ncccc32)CC1
• InChI: InChI=1S/C31H29ClN2O3/c32-24-12-10-23(11-13-24)31(35)14-18-34(19-15-31)17-3-5-22-21-27-26(28-9-4-20-36-28)6-1-8-29(27)37-30-25(22)7-2-16-33-30/h1-2,4-13,16,20,35H,3,14-15,17-19,21H2/b22-5-
• InChIKey: IDAKLMHCDVEOPX-IOMHPIHLSA-N
• XLogP: 7.10
• TPSA: 58.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (CID 66758203) is 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-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-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?

The canonical SMILES for 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CC/C=C2/Cc3c(cccc3-c3ccco3)Oc3ncccc32)CC1.

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

The InChIKey is IDAKLMHCDVEOPX-IOMHPIHLSA-N. The full InChI is InChI=1S/C31H29ClN2O3/c32-24-12-10-23(11-13-24)31(35)14-18-34(19-15-31)17-3-5-22-21-27-26(28-9-4-20-36-28)6-1-8-29(27)37-30-25(22)7-2-16-33-30/h1-2,4-13,16,20,35H,3,14-15,17-19,21H2/b22-5-.

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

4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol has a molecular weight of 513.04 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[(3Z)-3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is sourced from PubChem (CID 66758203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).