2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile

C44H51N3O4 — CID 11193268

IUPAC2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile
SMILESCC(C)CCN(c1ccccc1)c1ccc(/C=C/c2ccc(/C=C/c3ccc(N4CCOCCOCCOCCOCC4)cc3)cc2C#N)cc1
InChIInChI=1S/C44H51N3O4/c1-36(2)22-23-47(43-6-4-3-5-7-43)44-20-14-38(15-21-44)10-16-40-17-11-39(34-41(40)35-45)9-8-37-12-18-42(19-13-37)46-24-26-48-28-30-50-32-33-51-31-29-49-27-25-46/h3-21,34,36H,22-33H2,1-2H3/b9-8+,16-10+
InChIKeyZHORQODPUKSLPD-OFZPYADDSA-N
MW685.91 g/mol
LogP8.97
Rot. Bonds10

About 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile

2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile (PubChem CID 11193268) has the molecular formula C44H51N3O4 and a molecular weight of 685.91 g/mol. Its IUPAC name is 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile
PubChem CID11193268
Molecular FormulaC44H51N3O4
Molecular Weight685.91 g/mol
Exact Mass685.39
IUPAC Name2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile
SMILESCC(C)CCN(c1ccccc1)c1ccc(/C=C/c2ccc(/C=C/c3ccc(N4CCOCCOCCOCCOCC4)cc3)cc2C#N)cc1
InChIInChI=1S/C44H51N3O4/c1-36(2)22-23-47(43-6-4-3-5-7-43)44-20-14-38(15-21-44)10-16-40-17-11-39(34-41(40)35-45)9-8-37-12-18-42(19-13-37)46-24-26-48-28-30-50-32-33-51-31-29-49-27-25-46/h3-21,34,36H,22-33H2,1-2H3/b9-8+,16-10+
InChIKeyZHORQODPUKSLPD-OFZPYADDSA-N
XLogP8.97
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
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CID 15883913
N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine
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4-(3-morpholin-4-ylphenyl)but-3-enenitrile
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13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
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4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile?
The IUPAC name of 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile (CID 11193268) is 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile is CC(C)CCN(c1ccccc1)c1ccc(/C=C/c2ccc(/C=C/c3ccc(N4CCOCCOCCOCCOCC4)cc3)cc2C#N)cc1.
What is the InChIKey of 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile?
The InChIKey is ZHORQODPUKSLPD-OFZPYADDSA-N. The full InChI is InChI=1S/C44H51N3O4/c1-36(2)22-23-47(43-6-4-3-5-7-43)44-20-14-38(15-21-44)10-16-40-17-11-39(34-41(40)35-45)9-8-37-12-18-42(19-13-37)46-24-26-48-28-30-50-32-33-51-31-29-49-27-25-46/h3-21,34,36H,22-33H2,1-2H3/b9-8+,16-10+.
What are the key properties of 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile?
2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile has a molecular weight of 685.91 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 11193268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).