(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

C29H29NO2 — CID 58699437

IUPAC(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESC[C@@H](CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H29NO2/c1-21(24-5-3-2-4-6-24)19-22-7-11-25(12-8-22)26-13-15-27(16-14-26)29(31)32-28-17-9-23(20-30)10-18-28/h2-6,9-10,13-18,21-22,25H,7-8,11-12,19H2,1H3/t21-,22?,25?/m0/s1
InChIKeyYUICYMOQRCEZOZ-LBXYRFPKSA-N
MW423.56 g/mol
LogP7.25
Rot. Bonds6

About (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate

(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (PubChem CID 58699437) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
PubChem CID58699437
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
SMILESC[C@@H](CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H29NO2/c1-21(24-5-3-2-4-6-24)19-22-7-11-25(12-8-22)26-13-15-27(16-14-26)29(31)32-28-17-9-23(20-30)10-18-28/h2-6,9-10,13-18,21-22,25H,7-8,11-12,19H2,1H3/t21-,22?,25?/m0/s1
InChIKeyYUICYMOQRCEZOZ-LBXYRFPKSA-N
XLogP7.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate with MolForge

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Related Compounds

4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzonitrile
CID 21052969
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699211
1-ethoxy-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698888
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate (CID 58699437) is (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is C[C@@H](CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1)c1ccccc1.
What is the InChIKey of (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
The InChIKey is YUICYMOQRCEZOZ-LBXYRFPKSA-N. The full InChI is InChI=1S/C29H29NO2/c1-21(24-5-3-2-4-6-24)19-22-7-11-25(12-8-22)26-13-15-27(16-14-26)29(31)32-28-17-9-23(20-30)10-18-28/h2-6,9-10,13-18,21-22,25H,7-8,11-12,19H2,1H3/t21-,22?,25?/m0/s1.
What are the key properties of (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate?
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate has a molecular weight of 423.56 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate is sourced from PubChem (CID 58699437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).