methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate

C27H34O5 — CID 90680947

IUPACmethyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCOc2ccc(C(=O)CC3CCCC3)c(C)c2C)cc1
InChIInChI=1S/C27H34O5/c1-19-20(2)26(15-14-24(19)25(28)18-21-8-4-5-9-21)32-17-7-6-16-31-23-12-10-22(11-13-23)27(29)30-3/h10-15,21H,4-9,16-18H2,1-3H3
InChIKeyYUWVMSXSZWUVMD-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.09
Rot. Bonds11

About methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate

methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate (PubChem CID 90680947) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate
PubChem CID90680947
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Namemethyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCOc2ccc(C(=O)CC3CCCC3)c(C)c2C)cc1
InChIInChI=1S/C27H34O5/c1-19-20(2)26(15-14-24(19)25(28)18-21-8-4-5-9-21)32-17-7-6-16-31-23-12-10-22(11-13-23)27(29)30-3/h10-15,21H,4-9,16-18H2,1-3H3
InChIKeyYUWVMSXSZWUVMD-UHFFFAOYSA-N
XLogP6.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate?
The IUPAC name of methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate (CID 90680947) is methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate.
What is the SMILES notation for methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate?
The canonical SMILES for methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate is COC(=O)c1ccc(OCCCCOc2ccc(C(=O)CC3CCCC3)c(C)c2C)cc1.
What is the InChIKey of methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate?
The InChIKey is YUWVMSXSZWUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-19-20(2)26(15-14-24(19)25(28)18-21-8-4-5-9-21)32-17-7-6-16-31-23-12-10-22(11-13-23)27(29)30-3/h10-15,21H,4-9,16-18H2,1-3H3.
What are the key properties of methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate?
methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate has a molecular weight of 438.56 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoate is sourced from PubChem (CID 90680947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).