(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate

C22H23NO2 — CID 6999152

IUPAC(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
SMILESCCC[C@@H]1CC[C@@H](c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C22H23NO2/c1-2-3-16-4-7-20(14-16)18-8-10-19(11-9-18)22(24)25-21-12-5-17(15-23)6-13-21/h5-6,8-13,16,20H,2-4,7,14H2,1H3/t16-,20-/m1/s1
InChIKeyLCTLWBALLWKZFL-OXQOHEQNSA-N
MW333.43 g/mol
LogP5.46
Rot. Bonds5

About (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate

(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate (PubChem CID 6999152) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
PubChem CID6999152
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
SMILESCCC[C@@H]1CC[C@@H](c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C22H23NO2/c1-2-3-16-4-7-20(14-16)18-8-10-19(11-9-18)22(24)25-21-12-5-17(15-23)6-13-21/h5-6,8-13,16,20H,2-4,7,14H2,1H3/t16-,20-/m1/s1
InChIKeyLCTLWBALLWKZFL-OXQOHEQNSA-N
XLogP5.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.46
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-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 70522820
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317887
[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
CID 71413822
(4-cyanophenyl) 4-ethenylbenzoate;(4-methoxyphenyl) 4-ethenylbenzoate;[4-(prop-2-enylperoxymethoxy)phenyl] 4-(4-ethenylbenzoyl)oxy-2-methylbenzoate;[4-(4-propylcyclohexyl)phenyl] 4-ethenylbenzoate
CID 160609192

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate (CID 6999152) is (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate is CCC[C@@H]1CC[C@@H](c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate?
The InChIKey is LCTLWBALLWKZFL-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-3-16-4-7-20(14-16)18-8-10-19(11-9-18)22(24)25-21-12-5-17(15-23)6-13-21/h5-6,8-13,16,20H,2-4,7,14H2,1H3/t16-,20-/m1/s1.
What are the key properties of (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate?
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate is sourced from PubChem (CID 6999152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).