(3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate

C25H26O4 — CID 139596478

IUPAC(3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate
SMILESCCOc1ccc(C(C)(C)C(=O)OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H26O4/c1-4-27-21-15-13-20(14-16-21)25(2,3)24(26)28-18-19-9-8-12-23(17-19)29-22-10-6-5-7-11-22/h5-17H,4,18H2,1-3H3
InChIKeyOTWTXCAEJQLQPE-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.90
Rot. Bonds8

About (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate

(3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate (PubChem CID 139596478) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate
PubChem CID139596478
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate
SMILESCCOc1ccc(C(C)(C)C(=O)OCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H26O4/c1-4-27-21-15-13-20(14-16-21)25(2,3)24(26)28-18-19-9-8-12-23(17-19)29-22-10-6-5-7-11-22/h5-17H,4,18H2,1-3H3
InChIKeyOTWTXCAEJQLQPE-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate (CID 139596478) is (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate is CCOc1ccc(C(C)(C)C(=O)OCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate?
The InChIKey is OTWTXCAEJQLQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-4-27-21-15-13-20(14-16-21)25(2,3)24(26)28-18-19-9-8-12-23(17-19)29-22-10-6-5-7-11-22/h5-17H,4,18H2,1-3H3.
What are the key properties of (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate?
(3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate has a molecular weight of 390.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-(4-ethoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 139596478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).