[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate

C28H28O6 — CID 2831606

IUPAC[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(C3CCCCC3)c2)c1
InChIInChI=1S/C28H28O6/c1-31-22-12-6-10-20(16-22)27(29)33-24-14-15-26(25(18-24)19-8-4-3-5-9-19)34-28(30)21-11-7-13-23(17-21)32-2/h6-7,10-19H,3-5,8-9H2,1-2H3
InChIKeyQSPWAHQANURPLC-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.19
Rot. Bonds7

About [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate

[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate (PubChem CID 2831606) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
PubChem CID2831606
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(C3CCCCC3)c2)c1
InChIInChI=1S/C28H28O6/c1-31-22-12-6-10-20(16-22)27(29)33-24-14-15-26(25(18-24)19-8-4-3-5-9-19)34-28(30)21-11-7-13-23(17-21)32-2/h6-7,10-19H,3-5,8-9H2,1-2H3
InChIKeyQSPWAHQANURPLC-UHFFFAOYSA-N
XLogP6.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate 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-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
CID 46494976
(2-cyclopentylphenyl)-(3-methoxyphenyl)methanone
CID 67555380
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
phenyl 3-cyclohexylbenzoate
CID 67161898
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
(4-cyanophenyl) 3-methoxybenzoate
CID 532539

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
The IUPAC name of [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate (CID 2831606) is [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(C3CCCCC3)c2)c1.
What is the InChIKey of [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
The InChIKey is QSPWAHQANURPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-31-22-12-6-10-20(16-22)27(29)33-24-14-15-26(25(18-24)19-8-4-3-5-9-19)34-28(30)21-11-7-13-23(17-21)32-2/h6-7,10-19H,3-5,8-9H2,1-2H3.
What are the key properties of [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate?
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate has a molecular weight of 460.53 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 2831606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).