[4-(4-cyanophenyl)phenyl] 4-propylbenzoate

C23H19NO2 — CID 46864020

IUPAC[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-2-3-17-4-10-21(11-5-17)23(25)26-22-14-12-20(13-15-22)19-8-6-18(16-24)7-9-19/h4-15H,2-3H2,1H3
InChIKeyIIRLOGPQMLRMIQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.40
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 4-propylbenzoate

[4-(4-cyanophenyl)phenyl] 4-propylbenzoate (PubChem CID 46864020) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
PubChem CID46864020
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-2-3-17-4-10-21(11-5-17)23(25)26-22-14-12-20(13-15-22)19-8-6-18(16-24)7-9-19/h4-15H,2-3H2,1H3
InChIKeyIIRLOGPQMLRMIQ-UHFFFAOYSA-N
XLogP5.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
(4-cyanophenyl) 7-propyl-9H-fluorene-2-carboxylate
CID 139883546
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-propylphenyl) 4-bromobenzoate
CID 19184745

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-propylbenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-propylbenzoate (CID 46864020) is [4-(4-cyanophenyl)phenyl] 4-propylbenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-propylbenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-propylbenzoate?
The InChIKey is IIRLOGPQMLRMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-2-3-17-4-10-21(11-5-17)23(25)26-22-14-12-20(13-15-22)19-8-6-18(16-24)7-9-19/h4-15H,2-3H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-propylbenzoate?
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate has a molecular weight of 341.41 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-propylbenzoate is sourced from PubChem (CID 46864020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).