3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol

C44H62O6S2 — CID 102295893

IUPAC3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(OCC(O)CO)cc3)s2)sc1-c1ccc(OCC(O)CO)cc1
InChIInChI=1S/C44H62O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-29-43(52-44(36)35-21-25-40(26-22-35)50-33-38(48)31-46)42-28-27-41(51-42)34-19-23-39(24-20-34)49-32-37(47)30-45/h19-29,37-38,45-48H,2-18,30-33H2,1H3
InChIKeyHSASIDXWMGIJGP-UHFFFAOYSA-N
MW751.11 g/mol
LogP11.08
Rot. Bonds28

About 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol

3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol (PubChem CID 102295893) has the molecular formula C44H62O6S2 and a molecular weight of 751.11 g/mol. Its IUPAC name is 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
PubChem CID102295893
Molecular FormulaC44H62O6S2
Molecular Weight751.11 g/mol
Exact Mass750.40
IUPAC Name3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(OCC(O)CO)cc3)s2)sc1-c1ccc(OCC(O)CO)cc1
InChIInChI=1S/C44H62O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-29-43(52-44(36)35-21-25-40(26-22-35)50-33-38(48)31-46)42-28-27-41(51-42)34-19-23-39(24-20-34)49-32-37(47)30-45/h19-29,37-38,45-48H,2-18,30-33H2,1H3
InChIKeyHSASIDXWMGIJGP-UHFFFAOYSA-N
XLogP11.08
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.11
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol (CID 102295893) is 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol is CCCCCCCCCCCCCCCCCCc1cc(-c2ccc(-c3ccc(OCC(O)CO)cc3)s2)sc1-c1ccc(OCC(O)CO)cc1.
What is the InChIKey of 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is HSASIDXWMGIJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-29-43(52-44(36)35-21-25-40(26-22-35)50-33-38(48)31-46)42-28-27-41(51-42)34-19-23-39(24-20-34)49-32-37(47)30-45/h19-29,37-38,45-48H,2-18,30-33H2,1H3.
What are the key properties of 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol?
3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 751.11 g/mol, XLogP of 11.08, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 102295893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).