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

C31H29ClN2O3 — CID 66758204

IUPAC4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(cccc3-c3ccco3)Oc3ncccc32)CC1
InChIInChI=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
InChIKeyIDAKLMHCDVEOPX-UHFFFAOYSA-N
MW513.04 g/mol
LogP7.10
Rot. Bonds5

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

4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (PubChem CID 66758204) has the molecular formula C31H29ClN2O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
PubChem CID66758204
Molecular FormulaC31H29ClN2O3
Molecular Weight513.04 g/mol
Exact Mass512.19
IUPAC Name4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(cccc3-c3ccco3)Oc3ncccc32)CC1
InChIInChI=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
InChIKeyIDAKLMHCDVEOPX-UHFFFAOYSA-N
XLogP7.10
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[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-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol (CID 66758204) is 4-(4-chlorophenyl)-1-[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-[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-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CCC=C2Cc3c(cccc3-c3ccco3)Oc3ncccc32)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?
The InChIKey is IDAKLMHCDVEOPX-UHFFFAOYSA-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.
What are the key properties of 4-(4-chlorophenyl)-1-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[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-[3-[7-(furan-2-yl)-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene]propyl]piperidin-4-ol is sourced from PubChem (CID 66758204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).