[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate

C27H26N2O2 — CID 4623457

IUPAC[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O2/c1-2-3-4-5-6-21-7-13-24(14-8-21)27(30)31-26-17-11-23(12-18-26)20-29-25-15-9-22(19-28)10-16-25/h7-18,20H,2-6H2,1H3/b29-20+
InChIKeyQKRDANAXNZXDBU-ZTKZIYFRSA-N
MW410.52 g/mol
LogP6.65
Rot. Bonds9

About [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate

[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate (PubChem CID 4623457) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate.

Molecular Properties

Compound Name[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
PubChem CID4623457
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O2/c1-2-3-4-5-6-21-7-13-24(14-8-21)27(30)31-26-17-11-23(12-18-26)20-29-25-15-9-22(19-28)10-16-25/h7-18,20H,2-6H2,1H3/b29-20+
InChIKeyQKRDANAXNZXDBU-ZTKZIYFRSA-N
XLogP6.65
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.65
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
CID 100918052
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate
CID 102305247
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate?
The IUPAC name of [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate (CID 4623457) is [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate.
What is the SMILES notation for [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate?
The canonical SMILES for [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate?
The InChIKey is QKRDANAXNZXDBU-ZTKZIYFRSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-2-3-4-5-6-21-7-13-24(14-8-21)27(30)31-26-17-11-23(12-18-26)20-29-25-15-9-22(19-28)10-16-25/h7-18,20H,2-6H2,1H3/b29-20+.
What are the key properties of [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate?
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate has a molecular weight of 410.52 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate is sourced from PubChem (CID 4623457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).