[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate

C21H24O6 — CID 17162124

IUPAC[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
SMILESCOCCOC(=O)c1ccc(OC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C21H24O6/c1-15(2)14-26-19-6-4-5-17(13-19)21(23)27-18-9-7-16(8-10-18)20(22)25-12-11-24-3/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyJPTQZNVXYNDGLC-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.74
Rot. Bonds9

About [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate

[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate (PubChem CID 17162124) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
PubChem CID17162124
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
SMILESCOCCOC(=O)c1ccc(OC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C21H24O6/c1-15(2)14-26-19-6-4-5-17(13-19)21(23)27-18-9-7-16(8-10-18)20(22)25-12-11-24-3/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyJPTQZNVXYNDGLC-UHFFFAOYSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737017
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate (CID 17162124) is [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate is COCCOC(=O)c1ccc(OC(=O)c2cccc(OCC(C)C)c2)cc1.
What is the InChIKey of [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
The InChIKey is JPTQZNVXYNDGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-15(2)14-26-19-6-4-5-17(13-19)21(23)27-18-9-7-16(8-10-18)20(22)25-12-11-24-3/h4-10,13,15H,11-12,14H2,1-3H3.
What are the key properties of [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate has a molecular weight of 372.42 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 17162124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).