(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate

C22H18O4 — CID 100970977

IUPAC(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C22H18O4/c23-22(18-8-10-19(11-9-18)24-14-21-15-25-21)26-20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2
InChIKeyPVZXBVBRVIQCDM-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.35
Rot. Bonds6

About (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate

(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 100970977) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID100970977
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C22H18O4/c23-22(18-8-10-19(11-9-18)24-14-21-15-25-21)26-20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2
InChIKeyPVZXBVBRVIQCDM-UHFFFAOYSA-N
XLogP4.35
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782642
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate (CID 100970977) is (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate is O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is PVZXBVBRVIQCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c23-22(18-8-10-19(11-9-18)24-14-21-15-25-21)26-20-12-6-17(7-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2.
What are the key properties of (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate?
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 346.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 100970977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).