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

C27H33IO3 — CID 67945830

IUPAC(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
SMILESCCCCCC1CCC(/C=C/COc2ccc(C(=O)Oc3ccc(I)cc3)cc2)CC1
InChIInChI=1S/C27H33IO3/c1-2-3-4-6-21-8-10-22(11-9-21)7-5-20-30-25-16-12-23(13-17-25)27(29)31-26-18-14-24(28)15-19-26/h5,7,12-19,21-22H,2-4,6,8-11,20H2,1H3/b7-5+
InChIKeyDWZJZDIRHICYAS-FNORWQNLSA-N
MW532.46 g/mol
LogP7.83
Rot. Bonds10

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

(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate (PubChem CID 67945830) has the molecular formula C27H33IO3 and a molecular weight of 532.46 g/mol. Its IUPAC name is (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate.

Molecular Properties

Compound Name(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
PubChem CID67945830
Molecular FormulaC27H33IO3
Molecular Weight532.46 g/mol
Exact Mass532.15
IUPAC Name(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
SMILESCCCCCC1CCC(/C=C/COc2ccc(C(=O)Oc3ccc(I)cc3)cc2)CC1
InChIInChI=1S/C27H33IO3/c1-2-3-4-6-21-8-10-22(11-9-21)7-5-20-30-25-16-12-23(13-17-25)27(29)31-26-18-14-24(28)15-19-26/h5,7,12-19,21-22H,2-4,6,8-11,20H2,1H3/b7-5+
InChIKeyDWZJZDIRHICYAS-FNORWQNLSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate with MolForge

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Related Compounds

[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
[(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-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
The IUPAC name of (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate (CID 67945830) is (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate.
What is the SMILES notation for (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
The canonical SMILES for (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate is CCCCCC1CCC(/C=C/COc2ccc(C(=O)Oc3ccc(I)cc3)cc2)CC1.
What is the InChIKey of (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
The InChIKey is DWZJZDIRHICYAS-FNORWQNLSA-N. The full InChI is InChI=1S/C27H33IO3/c1-2-3-4-6-21-8-10-22(11-9-21)7-5-20-30-25-16-12-23(13-17-25)27(29)31-26-18-14-24(28)15-19-26/h5,7,12-19,21-22H,2-4,6,8-11,20H2,1H3/b7-5+.
What are the key properties of (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate?
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate has a molecular weight of 532.46 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate is sourced from PubChem (CID 67945830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).