[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate

C21H22N2O2 — CID 71441580

IUPAC[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-4-5-6-21(24)25-20-13-11-19(12-14-20)23-16-18-9-7-17(15-22)8-10-18/h7-14,16H,2-6H2,1H3/b23-16+
InChIKeyARYSWMKOHCILLW-XQNSMLJCSA-N
MW334.42 g/mol
LogP5.18
Rot. Bonds8

About [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate

[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate (PubChem CID 71441580) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate.

Molecular Properties

Compound Name[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
PubChem CID71441580
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-4-5-6-21(24)25-20-13-11-19(12-14-20)23-16-18-9-7-17(15-22)8-10-18/h7-14,16H,2-6H2,1H3/b23-16+
InChIKeyARYSWMKOHCILLW-XQNSMLJCSA-N
XLogP5.18
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.18
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-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
CID 71677174
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate
CID 3084908
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
(6-cyanonaphthalen-2-yl) decanoate
CID 597944
(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate?
The IUPAC name of [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate (CID 71441580) is [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate.
What is the SMILES notation for [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate?
The canonical SMILES for [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate is CCCCCCC(=O)Oc1ccc(/N=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate?
The InChIKey is ARYSWMKOHCILLW-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-3-4-5-6-21(24)25-20-13-11-19(12-14-20)23-16-18-9-7-17(15-22)8-10-18/h7-14,16H,2-6H2,1H3/b23-16+.
What are the key properties of [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate?
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate has a molecular weight of 334.42 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate is sourced from PubChem (CID 71441580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).