[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate

C27H30O2Si — CID 123483170

IUPAC[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
SMILESCc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(C[SiH3])CC4)cc3)cc2)cc1
InChIInChI=1S/C27H30O2Si/c1-19-2-6-21(7-3-19)24-14-16-26(17-15-24)29-27(28)25-12-10-23(11-13-25)22-8-4-20(18-30)5-9-22/h2-3,6-7,10-17,20,22H,4-5,8-9,18H2,1,30H3
InChIKeyDNCKOYVIKIQXSJ-UHFFFAOYSA-N
MW414.62 g/mol
LogP5.94
Rot. Bonds5

About [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate

[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate (PubChem CID 123483170) has the molecular formula C27H30O2Si and a molecular weight of 414.62 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
PubChem CID123483170
Molecular FormulaC27H30O2Si
Molecular Weight414.62 g/mol
Exact Mass414.20
IUPAC Name[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
SMILESCc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(C[SiH3])CC4)cc3)cc2)cc1
InChIInChI=1S/C27H30O2Si/c1-19-2-6-21(7-3-19)24-14-16-26(17-15-24)29-27(28)25-12-10-23(11-13-25)22-8-4-20(18-30)5-9-22/h2-3,6-7,10-17,20,22H,4-5,8-9,18H2,1,30H3
InChIKeyDNCKOYVIKIQXSJ-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-(4-methylphenyl)phenyl]cyclohexyl]methylsilane
CID 123942923
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123759954
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139868258
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate (CID 123483170) is [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate is Cc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(C[SiH3])CC4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate?
The InChIKey is DNCKOYVIKIQXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2Si/c1-19-2-6-21(7-3-19)24-14-16-26(17-15-24)29-27(28)25-12-10-23(11-13-25)22-8-4-20(18-30)5-9-22/h2-3,6-7,10-17,20,22H,4-5,8-9,18H2,1,30H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate?
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate has a molecular weight of 414.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate is sourced from PubChem (CID 123483170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).