[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate

C24H26O4 — CID 121338868

IUPAC[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
SMILESC=CC(=O)COc1ccc(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H26O4/c1-3-21(25)16-27-22-12-10-20(11-13-22)24(26)28-23-14-8-19(9-15-23)18-6-4-17(2)5-7-18/h3,8-15,17-18H,1,4-7,16H2,2H3
InChIKeyJCPXMYKXHKBIPG-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.33
Rot. Bonds7

About [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate

[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate (PubChem CID 121338868) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
PubChem CID121338868
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
SMILESC=CC(=O)COc1ccc(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C24H26O4/c1-3-21(25)16-27-22-12-10-20(11-13-22)24(26)28-23-14-8-19(9-15-23)18-6-4-17(2)5-7-18/h3,8-15,17-18H,1,4-7,16H2,2H3
InChIKeyJCPXMYKXHKBIPG-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate?
The IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate (CID 121338868) is [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate.
What is the SMILES notation for [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate?
The canonical SMILES for [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate is C=CC(=O)COc1ccc(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate?
The InChIKey is JCPXMYKXHKBIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-3-21(25)16-27-22-12-10-20(11-13-22)24(26)28-23-14-8-19(9-15-23)18-6-4-17(2)5-7-18/h3,8-15,17-18H,1,4-7,16H2,2H3.
What are the key properties of [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate?
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate has a molecular weight of 378.47 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate is sourced from PubChem (CID 121338868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).