(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate

C27H33NO2 — CID 20544641

IUPAC(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-6-7-21-8-12-23(13-9-21)24-14-16-25(17-15-24)27(29)30-26-18-10-22(20-28)11-19-26/h10-11,14-19,21,23H,2-9,12-13H2,1H3
InChIKeyGPXWKSACSYMTQN-UHFFFAOYSA-N
MW403.57 g/mol
LogP7.41
Rot. Bonds9

About (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate

(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate (PubChem CID 20544641) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
PubChem CID20544641
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
SMILESCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-6-7-21-8-12-23(13-9-21)24-14-16-25(17-15-24)27(29)30-26-18-10-22(20-28)11-19-26/h10-11,14-19,21,23H,2-9,12-13H2,1H3
InChIKeyGPXWKSACSYMTQN-UHFFFAOYSA-N
XLogP7.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate (CID 20544641) is (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate is CCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate?
The InChIKey is GPXWKSACSYMTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-2-3-4-5-6-7-21-8-12-23(13-9-21)24-14-16-25(17-15-24)27(29)30-26-18-10-22(20-28)11-19-26/h10-11,14-19,21,23H,2-9,12-13H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate?
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate has a molecular weight of 403.57 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate is sourced from PubChem (CID 20544641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).