[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate

C26H26O6 — CID 17161912

IUPAC[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)c1
InChIInChI=1S/C26H26O6/c1-19(2)18-31-23-12-6-9-21(16-23)26(28)32-24-13-7-8-20(17-24)25(27)30-15-14-29-22-10-4-3-5-11-22/h3-13,16-17,19H,14-15,18H2,1-2H3
InChIKeyMANUVZYYVBASLT-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.18
Rot. Bonds10

About [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate

[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate (PubChem CID 17161912) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
PubChem CID17161912
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)c1
InChIInChI=1S/C26H26O6/c1-19(2)18-31-23-12-6-9-21(16-23)26(28)32-24-13-7-8-20(17-24)25(27)30-15-14-29-22-10-4-3-5-11-22/h3-13,16-17,19H,14-15,18H2,1-2H3
InChIKeyMANUVZYYVBASLT-UHFFFAOYSA-N
XLogP5.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.18
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-propoxybenzoate
CID 17161878
[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17162124
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
The IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate (CID 17161912) is [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate.
What is the SMILES notation for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
The canonical SMILES for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate is CC(C)COc1cccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)c1.
What is the InChIKey of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
The InChIKey is MANUVZYYVBASLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-19(2)18-31-23-12-6-9-21(16-23)26(28)32-24-13-7-8-20(17-24)25(27)30-15-14-29-22-10-4-3-5-11-22/h3-13,16-17,19H,14-15,18H2,1-2H3.
What are the key properties of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate?
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate has a molecular weight of 434.49 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 17161912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).