1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol

C42H63N5O3 — CID 146444311

About 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol

1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol (PubChem CID 146444311) has the molecular formula C42H63N5O3 and a molecular weight of 686.00 g/mol. Its IUPAC name is 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol
• PubChem CID: 146444311
• Molecular Formula: C42H63N5O3
• Molecular Weight: 686.00 g/mol
• Exact Mass: 685.49
• IUPAC Name: 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol
• SMILES: CCN(CC)CCOc1ccc(C(=C(CCCOCC(O)CN2CCCNCCNCCCNCC2)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H63N5O3/c1-3-46(4-2)31-33-50-40-21-19-38(20-22-40)42(37-16-9-6-10-17-37)41(36-14-7-5-8-15-36)18-11-32-49-35-39(48)34-47-29-13-25-44-27-26-43-23-12-24-45-28-30-47/h5-10,14-17,19-22,39,43-45,48H,3-4,11-13,18,23-35H2,1-2H3
• InChIKey: PBNYGOCVRYCVOL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 81.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol?

The IUPAC name of 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol (CID 146444311) is 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol.

What is the SMILES notation for 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol?

The canonical SMILES for 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol is CCN(CC)CCOc1ccc(C(=C(CCCOCC(O)CN2CCCNCCNCCCNCC2)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol?

The InChIKey is PBNYGOCVRYCVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N5O3/c1-3-46(4-2)31-33-50-40-21-19-38(20-22-40)42(37-16-9-6-10-17-37)41(36-14-7-5-8-15-36)18-11-32-49-35-39(48)34-47-29-13-25-44-27-26-43-23-12-24-45-28-30-47/h5-10,14-17,19-22,39,43-45,48H,3-4,11-13,18,23-35H2,1-2H3.

What are the key properties of 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol?

1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol has a molecular weight of 686.00 g/mol, XLogP of 5.39, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-(diethylamino)ethoxy]phenyl]-4,5-diphenylpent-4-enoxy]-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-2-ol is sourced from PubChem (CID 146444311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).