[2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate

C25H28O5 — CID 19930586

IUPAC[2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate
SMILESC=C(C(=O)Oc1ccccc1C(C)(C)c1ccccc1O)C(CC1CO1)CC1CO1
InChIInChI=1S/C25H28O5/c1-16(17(12-18-14-28-18)13-19-15-29-19)24(27)30-23-11-7-5-9-21(23)25(2,3)20-8-4-6-10-22(20)26/h4-11,17-19,26H,1,12-15H2,2-3H3
InChIKeyCNCXTABWJDVEJF-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.37
Rot. Bonds9

About [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate

[2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate (PubChem CID 19930586) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate.

Molecular Properties

Compound Name[2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate
PubChem CID19930586
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name[2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate
SMILESC=C(C(=O)Oc1ccccc1C(C)(C)c1ccccc1O)C(CC1CO1)CC1CO1
InChIInChI=1S/C25H28O5/c1-16(17(12-18-14-28-18)13-19-15-29-19)24(27)30-23-11-7-5-9-21(23)25(2,3)20-8-4-6-10-22(20)26/h4-11,17-19,26H,1,12-15H2,2-3H3
InChIKeyCNCXTABWJDVEJF-UHFFFAOYSA-N
XLogP4.37
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate?
The IUPAC name of [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate (CID 19930586) is [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate.
What is the SMILES notation for [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate?
The canonical SMILES for [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate is C=C(C(=O)Oc1ccccc1C(C)(C)c1ccccc1O)C(CC1CO1)CC1CO1.
What is the InChIKey of [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate?
The InChIKey is CNCXTABWJDVEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-16(17(12-18-14-28-18)13-19-15-29-19)24(27)30-23-11-7-5-9-21(23)25(2,3)20-8-4-6-10-22(20)26/h4-11,17-19,26H,1,12-15H2,2-3H3.
What are the key properties of [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate?
[2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate has a molecular weight of 408.49 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-hydroxyphenyl)propan-2-yl]phenyl] 2-methylidene-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoate is sourced from PubChem (CID 19930586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).