2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol

C32H32O4S2 — CID 139255050

IUPAC2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol
SMILESC=CCCOc1cccc(O)c1-c1ccsc1-c1sccc1-c1c(OCCC=C)cccc1OCCC=C
InChIInChI=1S/C32H32O4S2/c1-4-7-18-34-26-13-10-12-25(33)29(26)23-16-21-37-31(23)32-24(17-22-38-32)30-27(35-19-8-5-2)14-11-15-28(30)36-20-9-6-3/h4-6,10-17,21-22,33H,1-3,7-9,18-20H2
InChIKeyAXHJJDDMLVENPK-UHFFFAOYSA-N
MW544.74 g/mol
LogP9.38
Rot. Bonds15

About 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol

2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol (PubChem CID 139255050) has the molecular formula C32H32O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol.

Molecular Properties

Compound Name2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol
PubChem CID139255050
Molecular FormulaC32H32O4S2
Molecular Weight544.74 g/mol
Exact Mass544.17
IUPAC Name2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol
SMILESC=CCCOc1cccc(O)c1-c1ccsc1-c1sccc1-c1c(OCCC=C)cccc1OCCC=C
InChIInChI=1S/C32H32O4S2/c1-4-7-18-34-26-13-10-12-25(33)29(26)23-16-21-37-31(23)32-24(17-22-38-32)30-27(35-19-8-5-2)14-11-15-28(30)36-20-9-6-3/h4-6,10-17,21-22,33H,1-3,7-9,18-20H2
InChIKeyAXHJJDDMLVENPK-UHFFFAOYSA-N
XLogP9.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol?
The IUPAC name of 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol (CID 139255050) is 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol.
What is the SMILES notation for 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol?
The canonical SMILES for 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol is C=CCCOc1cccc(O)c1-c1ccsc1-c1sccc1-c1c(OCCC=C)cccc1OCCC=C.
What is the InChIKey of 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol?
The InChIKey is AXHJJDDMLVENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O4S2/c1-4-7-18-34-26-13-10-12-25(33)29(26)23-16-21-37-31(23)32-24(17-22-38-32)30-27(35-19-8-5-2)14-11-15-28(30)36-20-9-6-3/h4-6,10-17,21-22,33H,1-3,7-9,18-20H2.
What are the key properties of 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol?
2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol has a molecular weight of 544.74 g/mol, XLogP of 9.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]thiophen-3-yl]-3-but-3-enoxyphenol is sourced from PubChem (CID 139255050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).