(E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol

C46H50N4O4S2 — CID 139219913

IUPAC(E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol
SMILESOC(/C=C/c1cccs1)(NNc1ccccc1)c1ccc(OCCCCCCCCOc2ccc(C(O)(/C=C/c3cccs3)NNc3ccccc3)cc2)cc1
InChIInChI=1S/C46H50N4O4S2/c51-45(31-29-43-19-13-35-55-43,49-47-39-15-7-5-8-16-39)37-21-25-41(26-22-37)53-33-11-3-1-2-4-12-34-54-42-27-23-38(24-28-42)46(52,32-30-44-20-14-36-56-44)50-48-40-17-9-6-10-18-40/h5-10,13-32,35-36,47-52H,1-4,11-12,33-34H2/b31-29+,32-30+
InChIKeyAHUZFYJLPRHOGE-JWTBXLROSA-N
MW787.06 g/mol
LogP10.56
Rot. Bonds23

About (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol

(E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol (PubChem CID 139219913) has the molecular formula C46H50N4O4S2 and a molecular weight of 787.06 g/mol. Its IUPAC name is (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol
PubChem CID139219913
Molecular FormulaC46H50N4O4S2
Molecular Weight787.06 g/mol
Exact Mass786.33
IUPAC Name(E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol
SMILESOC(/C=C/c1cccs1)(NNc1ccccc1)c1ccc(OCCCCCCCCOc2ccc(C(O)(/C=C/c3cccs3)NNc3ccccc3)cc2)cc1
InChIInChI=1S/C46H50N4O4S2/c51-45(31-29-43-19-13-35-55-43,49-47-39-15-7-5-8-16-39)37-21-25-41(26-22-37)53-33-11-3-1-2-4-12-34-54-42-27-23-38(24-28-42)46(52,32-30-44-20-14-36-56-44)50-48-40-17-9-6-10-18-40/h5-10,13-32,35-36,47-52H,1-4,11-12,33-34H2/b31-29+,32-30+
InChIKeyAHUZFYJLPRHOGE-JWTBXLROSA-N
XLogP10.56
TPSA107.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 510.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol?
The IUPAC name of (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol (CID 139219913) is (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol.
What is the SMILES notation for (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol?
The canonical SMILES for (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol is OC(/C=C/c1cccs1)(NNc1ccccc1)c1ccc(OCCCCCCCCOc2ccc(C(O)(/C=C/c3cccs3)NNc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol?
The InChIKey is AHUZFYJLPRHOGE-JWTBXLROSA-N. The full InChI is InChI=1S/C46H50N4O4S2/c51-45(31-29-43-19-13-35-55-43,49-47-39-15-7-5-8-16-39)37-21-25-41(26-22-37)53-33-11-3-1-2-4-12-34-54-42-27-23-38(24-28-42)46(52,32-30-44-20-14-36-56-44)50-48-40-17-9-6-10-18-40/h5-10,13-32,35-36,47-52H,1-4,11-12,33-34H2/b31-29+,32-30+.
What are the key properties of (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol?
(E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol has a molecular weight of 787.06 g/mol, XLogP of 10.56, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol is sourced from PubChem (CID 139219913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).