oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate

C27H26O6 — CID 17178851

IUPACoxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCC2CCCO2)c1
InChIInChI=1S/C27H26O6/c1-19(32-23-14-12-21(13-15-23)20-7-3-2-4-8-20)26(28)33-24-10-5-9-22(17-24)27(29)31-18-25-11-6-16-30-25/h2-5,7-10,12-15,17,19,25H,6,11,16,18H2,1H3
InChIKeyODEZLRVVJWMGOI-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.06
Rot. Bonds8

About oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate

oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate (PubChem CID 17178851) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
PubChem CID17178851
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Nameoxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCC2CCCO2)c1
InChIInChI=1S/C27H26O6/c1-19(32-23-14-12-21(13-15-23)20-7-3-2-4-8-20)26(28)33-24-10-5-9-22(17-24)27(29)31-18-25-11-6-16-30-25/h2-5,7-10,12-15,17,19,25H,6,11,16,18H2,1H3
InChIKeyODEZLRVVJWMGOI-UHFFFAOYSA-N
XLogP5.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 4-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17201593
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
oxolan-2-ylmethyl 3-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17178822
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17178797
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
[(2R)-oxolan-2-yl]methyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54271602
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17201584
2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17161902

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
The IUPAC name of oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate (CID 17178851) is oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
The canonical SMILES for oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Oc1cccc(C(=O)OCC2CCCO2)c1.
What is the InChIKey of oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
The InChIKey is ODEZLRVVJWMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-19(32-23-14-12-21(13-15-23)20-7-3-2-4-8-20)26(28)33-24-10-5-9-22(17-24)27(29)31-18-25-11-6-16-30-25/h2-5,7-10,12-15,17,19,25H,6,11,16,18H2,1H3.
What are the key properties of oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate has a molecular weight of 446.50 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate is sourced from PubChem (CID 17178851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).