(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate

C28H33NO3 — CID 67946216

IUPAC(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
SMILESCCCCCC1CCC(/C=C/COc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C28H33NO3/c1-2-3-4-6-22-8-10-23(11-9-22)7-5-20-31-26-18-14-25(15-19-26)28(30)32-27-16-12-24(21-29)13-17-27/h5,7,12-19,22-23H,2-4,6,8-11,20H2,1H3/b7-5+
InChIKeyFFVZTYPKJKNYLC-FNORWQNLSA-N
MW431.58 g/mol
LogP7.10
Rot. Bonds10

About (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate

(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate (PubChem CID 67946216) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
PubChem CID67946216
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
SMILESCCCCCC1CCC(/C=C/COc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C28H33NO3/c1-2-3-4-6-22-8-10-23(11-9-22)7-5-20-31-26-18-14-25(15-19-26)28(30)32-27-16-12-24(21-29)13-17-27/h5,7,12-19,22-23H,2-4,6,8-11,20H2,1H3/b7-5+
InChIKeyFFVZTYPKJKNYLC-FNORWQNLSA-N
XLogP7.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
CID 54236220
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
CID 71413822
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
The IUPAC name of (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate (CID 67946216) is (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
The canonical SMILES for (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate is CCCCCC1CCC(/C=C/COc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
The InChIKey is FFVZTYPKJKNYLC-FNORWQNLSA-N. The full InChI is InChI=1S/C28H33NO3/c1-2-3-4-6-22-8-10-23(11-9-22)7-5-20-31-26-18-14-25(15-19-26)28(30)32-27-16-12-24(21-29)13-17-27/h5,7,12-19,22-23H,2-4,6,8-11,20H2,1H3/b7-5+.
What are the key properties of (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate has a molecular weight of 431.58 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate is sourced from PubChem (CID 67946216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).