4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile

C35H36N2O2 — CID 169302425

IUPAC4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
SMILESCC[C@@H](C)Cc1ccc(/N=C/c2ccc(OCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H36N2O2/c1-3-27(2)24-28-8-16-33(17-9-28)37-26-30-10-18-34(19-11-30)38-22-4-5-23-39-35-20-14-32(15-21-35)31-12-6-29(25-36)7-13-31/h6-21,26-27H,3-5,22-24H2,1-2H3/b37-26+/t27-/m1/s1
InChIKeyOOFVOGNQOHOQEI-SNDSILTISA-N
MW516.69 g/mol
LogP8.80
Rot. Bonds13

About 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile

4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile (PubChem CID 169302425) has the molecular formula C35H36N2O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
PubChem CID169302425
Molecular FormulaC35H36N2O2
Molecular Weight516.69 g/mol
Exact Mass516.28
IUPAC Name4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
SMILESCC[C@@H](C)Cc1ccc(/N=C/c2ccc(OCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H36N2O2/c1-3-27(2)24-28-8-16-33(17-9-28)37-26-30-10-18-34(19-11-30)38-22-4-5-23-39-35-20-14-32(15-21-35)31-12-6-29(25-36)7-13-31/h6-21,26-27H,3-5,22-24H2,1-2H3/b37-26+/t27-/m1/s1
InChIKeyOOFVOGNQOHOQEI-SNDSILTISA-N
XLogP8.80
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024
4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
CID 100997509
methane;4-[4-(2-methylbutyl)phenyl]benzonitrile
CID 169426211
4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
CID 102069288
4-[(4-ethylphenyl)iminomethyl]benzonitrile
CID 23167748
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine;ethane
CID 143730217

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile (CID 169302425) is 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile is CC[C@@H](C)Cc1ccc(/N=C/c2ccc(OCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile?
The InChIKey is OOFVOGNQOHOQEI-SNDSILTISA-N. The full InChI is InChI=1S/C35H36N2O2/c1-3-27(2)24-28-8-16-33(17-9-28)37-26-30-10-18-34(19-11-30)38-22-4-5-23-39-35-20-14-32(15-21-35)31-12-6-29(25-36)7-13-31/h6-21,26-27H,3-5,22-24H2,1-2H3/b37-26+/t27-/m1/s1.
What are the key properties of 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile?
4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile has a molecular weight of 516.69 g/mol, XLogP of 8.80, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile is sourced from PubChem (CID 169302425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).