[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C28H34O5 — CID 20645975

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C28H34O5/c1-3-6-21-7-9-22(10-8-21)23-11-17-26(18-12-23)33-28(30)24-13-15-25(16-14-24)31-19-5-20-32-27(29)4-2/h4,11-18,21-22H,2-3,5-10,19-20H2,1H3
InChIKeyOEOWUWDJJXGCOT-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.48
Rot. Bonds11

About [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 20645975) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID20645975
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C28H34O5/c1-3-6-21-7-9-22(10-8-21)23-11-17-26(18-12-23)33-28(30)24-13-15-25(16-14-24)31-19-5-20-32-27(29)4-2/h4,11-18,21-22H,2-3,5-10,19-20H2,1H3
InChIKeyOEOWUWDJJXGCOT-UHFFFAOYSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate
CID 143467719
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 20645975) is [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is OEOWUWDJJXGCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-3-6-21-7-9-22(10-8-21)23-11-17-26(18-12-23)33-28(30)24-13-15-25(16-14-24)31-19-5-20-32-27(29)4-2/h4,11-18,21-22H,2-3,5-10,19-20H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 450.58 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 20645975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).