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

C31H28O6 — CID 17161902

IUPAC2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C31H28O6/c1-2-29(36-27-18-16-24(17-19-27)23-10-5-3-6-11-23)31(33)37-28-15-9-12-25(22-28)30(32)35-21-20-34-26-13-7-4-8-14-26/h3-19,22,29H,2,20-21H2,1H3
InChIKeyWJCSSQDLNVKBMW-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.35
Rot. Bonds11

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

2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate (PubChem CID 17161902) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
PubChem CID17161902
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCCOc2ccccc2)c1
InChIInChI=1S/C31H28O6/c1-2-29(36-27-18-16-24(17-19-27)23-10-5-3-6-11-23)31(33)37-28-15-9-12-25(22-28)30(32)35-21-20-34-26-13-7-4-8-14-26/h3-19,22,29H,2,20-21H2,1H3
InChIKeyWJCSSQDLNVKBMW-UHFFFAOYSA-N
XLogP6.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.35
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-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17170904
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17162417
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate
CID 2414639
2-(3-dodecoxycarbonylphenoxy)butanoic acid
CID 20559615

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
The IUPAC name of 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate (CID 17161902) is 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate.
What is the SMILES notation for 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
The canonical SMILES for 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate is CCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCCOc2ccccc2)c1.
What is the InChIKey of 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
The InChIKey is WJCSSQDLNVKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c1-2-29(36-27-18-16-24(17-19-27)23-10-5-3-6-11-23)31(33)37-28-15-9-12-25(22-28)30(32)35-21-20-34-26-13-7-4-8-14-26/h3-19,22,29H,2,20-21H2,1H3.
What are the key properties of 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate?
2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate has a molecular weight of 496.56 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate is sourced from PubChem (CID 17161902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).