(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate

C25H28O3 — CID 59695720

IUPAC(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
SMILESC=CC(=O)c1ccc(OC(=O)c2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C25H28O3/c1-3-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)25(27)28-23-16-14-21(15-17-23)24(26)4-2/h4,10-19H,2-3,5-9H2,1H3
InChIKeyKDOIAJZSUGYXFY-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.35
Rot. Bonds7

About (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate

(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 59695720) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID59695720
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
SMILESC=CC(=O)c1ccc(OC(=O)c2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C25H28O3/c1-3-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)25(27)28-23-16-14-21(15-17-23)24(26)4-2/h4,10-19H,2-3,5-9H2,1H3
InChIKeyKDOIAJZSUGYXFY-UHFFFAOYSA-N
XLogP6.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
1-[4-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]prop-2-en-1-one
CID 59695799
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
CID 67586236
1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one
CID 59695954
[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate
CID 143467719
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
1-ethenyl-4-propylcyclohexane;1-[4-(4-fluorocyclohexyl)phenyl]prop-2-en-1-one
CID 91356549

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate (CID 59695720) is (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate is C=CC(=O)c1ccc(OC(=O)c2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is KDOIAJZSUGYXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-3-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)25(27)28-23-16-14-21(15-17-23)24(26)4-2/h4,10-19H,2-3,5-9H2,1H3.
What are the key properties of (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate?
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 376.50 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 59695720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).