2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate

C26H26O6 — CID 17170904

IUPAC2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCCOC)c1
InChIInChI=1S/C26H26O6/c1-3-24(31-22-14-12-20(13-15-22)19-8-5-4-6-9-19)26(28)32-23-11-7-10-21(18-23)25(27)30-17-16-29-2/h4-15,18,24H,3,16-17H2,1-2H3
InChIKeyJPQFSQQABRLVDQ-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.92
Rot. Bonds10

About 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate

2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate (PubChem CID 17170904) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
PubChem CID17170904
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCCOC)c1
InChIInChI=1S/C26H26O6/c1-3-24(31-22-14-12-20(13-15-22)19-8-5-4-6-9-19)26(28)32-23-11-7-10-21(18-23)25(27)30-17-16-29-2/h4-15,18,24H,3,16-17H2,1-2H3
InChIKeyJPQFSQQABRLVDQ-UHFFFAOYSA-N
XLogP4.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.92
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

2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17161902
propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17162417
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897
2-(3-dodecoxycarbonylphenoxy)butanoic acid
CID 20559615
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
benzyl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672716
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17178851

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
The IUPAC name of 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate (CID 17170904) is 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
The canonical SMILES for 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate is CCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCCOC)c1.
What is the InChIKey of 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
The InChIKey is JPQFSQQABRLVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-3-24(31-22-14-12-20(13-15-22)19-8-5-4-6-9-19)26(28)32-23-11-7-10-21(18-23)25(27)30-17-16-29-2/h4-15,18,24H,3,16-17H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate has a molecular weight of 434.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate is sourced from PubChem (CID 17170904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).