4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile

C40H54N2O3 — CID 136746193

IUPAC4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile
SMILESCCCCCCCCCC/N=C/c1ccc(OCCCCCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1O
InChIInChI=1S/C40H54N2O3/c1-2-3-4-5-6-9-12-15-28-42-33-37-24-27-39(31-40(37)43)45-30-17-14-11-8-7-10-13-16-29-44-38-25-22-36(23-26-38)35-20-18-34(32-41)19-21-35/h18-27,31,33,43H,2-17,28-30H2,1H3/b42-33+
InChIKeyRFULHOFLFKOKEK-JBXJJHIASA-N
MW610.88 g/mol
LogP11.07
Rot. Bonds24

About 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile

4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile (PubChem CID 136746193) has the molecular formula C40H54N2O3 and a molecular weight of 610.88 g/mol. Its IUPAC name is 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile
PubChem CID136746193
Molecular FormulaC40H54N2O3
Molecular Weight610.88 g/mol
Exact Mass610.41
IUPAC Name4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile
SMILESCCCCCCCCCC/N=C/c1ccc(OCCCCCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1O
InChIInChI=1S/C40H54N2O3/c1-2-3-4-5-6-9-12-15-28-42-33-37-24-27-39(31-40(37)43)45-30-17-14-11-8-7-10-13-16-29-44-38-25-22-36(23-26-38)35-20-18-34(32-41)19-21-35/h18-27,31,33,43H,2-17,28-30H2,1H3/b42-33+
InChIKeyRFULHOFLFKOKEK-JBXJJHIASA-N
XLogP11.07
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-dodecoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136701680
5-hexoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136798789
5-hexadecoxy-2-(2-hydroxyethyliminomethyl)phenol
CID 136863779
2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
CID 136857743
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
5-hexoxy-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 136808055
5-dodecoxy-2-(2-phenylethyliminomethyl)phenol
CID 139071672

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile (CID 136746193) is 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile is CCCCCCCCCC/N=C/c1ccc(OCCCCCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1O.
What is the InChIKey of 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile?
The InChIKey is RFULHOFLFKOKEK-JBXJJHIASA-N. The full InChI is InChI=1S/C40H54N2O3/c1-2-3-4-5-6-9-12-15-28-42-33-37-24-27-39(31-40(37)43)45-30-17-14-11-8-7-10-13-16-29-44-38-25-22-36(23-26-38)35-20-18-34(32-41)19-21-35/h18-27,31,33,43H,2-17,28-30H2,1H3/b42-33+.
What are the key properties of 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile?
4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile has a molecular weight of 610.88 g/mol, XLogP of 11.07, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile is sourced from PubChem (CID 136746193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).