[5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol

C27H31Cl2N3O4 — CID 174114527

IUPAC[5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol
SMILESC=C(Cl)/C(Cl)=C/C/C(=C\C)C1CCN(CCCOc2cccc3oc(-c4nnc(CO)o4)cc23)CC1
InChIInChI=1S/C27H31Cl2N3O4/c1-3-19(8-9-22(29)18(2)28)20-10-13-32(14-11-20)12-5-15-34-23-6-4-7-24-21(23)16-25(35-24)27-31-30-26(17-33)36-27/h3-4,6-7,9,16,20,33H,2,5,8,10-15,17H2,1H3/b19-3+,22-9-
InChIKeyLKMGVUCMPJUIAB-XJQOINPGSA-N
MW532.47 g/mol
LogP6.67
Rot. Bonds11

About [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol

[5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol (PubChem CID 174114527) has the molecular formula C27H31Cl2N3O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol
PubChem CID174114527
Molecular FormulaC27H31Cl2N3O4
Molecular Weight532.47 g/mol
Exact Mass531.17
IUPAC Name[5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol
SMILESC=C(Cl)/C(Cl)=C/C/C(=C\C)C1CCN(CCCOc2cccc3oc(-c4nnc(CO)o4)cc23)CC1
InChIInChI=1S/C27H31Cl2N3O4/c1-3-19(8-9-22(29)18(2)28)20-10-13-32(14-11-20)12-5-15-34-23-6-4-7-24-21(23)16-25(35-24)27-31-30-26(17-33)36-27/h3-4,6-7,9,16,20,33H,2,5,8,10-15,17H2,1H3/b19-3+,22-9-
InChIKeyLKMGVUCMPJUIAB-XJQOINPGSA-N
XLogP6.67
TPSA84.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol?
The IUPAC name of [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol (CID 174114527) is [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol.
What is the SMILES notation for [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol?
The canonical SMILES for [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol is C=C(Cl)/C(Cl)=C/C/C(=C\C)C1CCN(CCCOc2cccc3oc(-c4nnc(CO)o4)cc23)CC1.
What is the InChIKey of [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol?
The InChIKey is LKMGVUCMPJUIAB-XJQOINPGSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4/c1-3-19(8-9-22(29)18(2)28)20-10-13-32(14-11-20)12-5-15-34-23-6-4-7-24-21(23)16-25(35-24)27-31-30-26(17-33)36-27/h3-4,6-7,9,16,20,33H,2,5,8,10-15,17H2,1H3/b19-3+,22-9-.
What are the key properties of [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol?
[5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol has a molecular weight of 532.47 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol is sourced from PubChem (CID 174114527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).