3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one

C50H58N4O4S2 — CID 139219894

IUPAC3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CC(NNc1ccccc1)c1cccs1)c1ccc(OCCCCCCCCCCCCOc2ccc(C(=O)CC(NNc3ccccc3)c3cccs3)cc2)cc1
InChIInChI=1S/C50H58N4O4S2/c55-47(37-45(49-23-17-35-59-49)53-51-41-19-11-9-12-20-41)39-25-29-43(30-26-39)57-33-15-7-5-3-1-2-4-6-8-16-34-58-44-31-27-40(28-32-44)48(56)38-46(50-24-18-36-60-50)54-52-42-21-13-10-14-22-42/h9-14,17-32,35-36,45-46,51-54H,1-8,15-16,33-34,37-38H2
InChIKeyMEHYCZWZMBKICO-UHFFFAOYSA-N
MW843.17 g/mol
LogP13.03
Rot. Bonds29

About 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one

3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one (PubChem CID 139219894) has the molecular formula C50H58N4O4S2 and a molecular weight of 843.17 g/mol. Its IUPAC name is 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one
PubChem CID139219894
Molecular FormulaC50H58N4O4S2
Molecular Weight843.17 g/mol
Exact Mass842.39
IUPAC Name3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CC(NNc1ccccc1)c1cccs1)c1ccc(OCCCCCCCCCCCCOc2ccc(C(=O)CC(NNc3ccccc3)c3cccs3)cc2)cc1
InChIInChI=1S/C50H58N4O4S2/c55-47(37-45(49-23-17-35-59-49)53-51-41-19-11-9-12-20-41)39-25-29-43(30-26-39)57-33-15-7-5-3-1-2-4-6-8-16-34-58-44-31-27-40(28-32-44)48(56)38-46(50-24-18-36-60-50)54-52-42-21-13-10-14-22-42/h9-14,17-32,35-36,45-46,51-54H,1-8,15-16,33-34,37-38H2
InChIKeyMEHYCZWZMBKICO-UHFFFAOYSA-N
XLogP13.03
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.17
LogP ≤ 513.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one (CID 139219894) is 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one is O=C(CC(NNc1ccccc1)c1cccs1)c1ccc(OCCCCCCCCCCCCOc2ccc(C(=O)CC(NNc3ccccc3)c3cccs3)cc2)cc1.
What is the InChIKey of 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is MEHYCZWZMBKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N4O4S2/c55-47(37-45(49-23-17-35-59-49)53-51-41-19-11-9-12-20-41)39-25-29-43(30-26-39)57-33-15-7-5-3-1-2-4-6-8-16-34-58-44-31-27-40(28-32-44)48(56)38-46(50-24-18-36-60-50)54-52-42-21-13-10-14-22-42/h9-14,17-32,35-36,45-46,51-54H,1-8,15-16,33-34,37-38H2.
What are the key properties of 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one?
3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 843.17 g/mol, XLogP of 13.03, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 139219894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).