4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol

C16H16O3 — CID 57057624

IUPAC4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol
SMILESOc1ccc(CC2CO2)cc1OCc1ccccc1
InChIInChI=1S/C16H16O3/c17-15-7-6-13(8-14-11-18-14)9-16(15)19-10-12-4-2-1-3-5-12/h1-7,9,14,17H,8,10-11H2
InChIKeyLIUFJOJLHGQURN-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.91
Rot. Bonds5

About 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol

4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol (PubChem CID 57057624) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol.

Molecular Properties

Compound Name4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol
PubChem CID57057624
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol
SMILESOc1ccc(CC2CO2)cc1OCc1ccccc1
InChIInChI=1S/C16H16O3/c17-15-7-6-13(8-14-11-18-14)9-16(15)19-10-12-4-2-1-3-5-12/h1-7,9,14,17H,8,10-11H2
InChIKeyLIUFJOJLHGQURN-UHFFFAOYSA-N
XLogP2.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol?
The IUPAC name of 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol (CID 57057624) is 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol.
What is the SMILES notation for 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol?
The canonical SMILES for 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol is Oc1ccc(CC2CO2)cc1OCc1ccccc1.
What is the InChIKey of 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol?
The InChIKey is LIUFJOJLHGQURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-15-7-6-13(8-14-11-18-14)9-16(15)19-10-12-4-2-1-3-5-12/h1-7,9,14,17H,8,10-11H2.
What are the key properties of 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol?
4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol has a molecular weight of 256.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethyl)-2-phenylmethoxyphenol is sourced from PubChem (CID 57057624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).