4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate

C22H23NO2 — CID 13643745

IUPAC(4-cyanophenyl) 4-(4-ethylcyclohexyl)benzoate
SMILESCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N
InChIInChI=1S/C22H23NO2/c1-2-16-3-7-18(8-4-16)19-9-11-20(12-10-19)22(24)25-21-13-5-17(15-23)6-14-21/h5-6,9-14,16,18H,2-4,7-8H2,1H3
InChIKeyQSXYPHAWOSQCHP-UHFFFAOYSA-N
MW333.40 g/mol
LogP6.40
Rot. Bonds5

About 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate

4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate (PubChem CID 13643745) has the molecular formula C22H23NO2 and a molecular weight of 333.40 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(4-ethylcyclohexyl)benzoate.

Molecular Properties

Compound Name4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate
PubChem CID13643745
Molecular FormulaC22H23NO2
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name(4-cyanophenyl) 4-(4-ethylcyclohexyl)benzoate
SMILESCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N
InChIInChI=1S/C22H23NO2/c1-2-16-3-7-18(8-4-16)19-9-11-20(12-10-19)22(24)25-21-13-5-17(15-23)6-14-21/h5-6,9-14,16,18H,2-4,7-8H2,1H3
InChIKeyQSXYPHAWOSQCHP-UHFFFAOYSA-N
XLogP6.40
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity470

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.40
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate?
The IUPAC name of 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate (CID 13643745) is (4-cyanophenyl) 4-(4-ethylcyclohexyl)benzoate.
What is the SMILES notation for 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate?
The canonical SMILES for 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate is CCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N.
What is the InChIKey of 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate?
The InChIKey is QSXYPHAWOSQCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-16-3-7-18(8-4-16)19-9-11-20(12-10-19)22(24)25-21-13-5-17(15-23)6-14-21/h5-6,9-14,16,18H,2-4,7-8H2,1H3.
What are the key properties of 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate?
4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate has a molecular weight of 333.40 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate is sourced from PubChem (CID 13643745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).