4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid

C24H30O7 — CID 175055278

IUPAC4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid
SMILESC(OCC1CO1)C1CO1.C=CC(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C15H16O2.C6H10O3.C3H4O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1(5-3-8-5)7-2-6-4-9-6;1-2-3(4)5/h3-10,16-17H,1-2H3;5-6H,1-4H2;2H,1H2,(H,4,5)
InChIKeyXQWJPURORSBJBF-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.48
Rot. Bonds7

About 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid

4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid (PubChem CID 175055278) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid
PubChem CID175055278
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid
SMILESC(OCC1CO1)C1CO1.C=CC(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C15H16O2.C6H10O3.C3H4O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1(5-3-8-5)7-2-6-4-9-6;1-2-3(4)5/h3-10,16-17H,1-2H3;5-6H,1-4H2;2H,1H2,(H,4,5)
InChIKeyXQWJPURORSBJBF-UHFFFAOYSA-N
XLogP3.48
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
bis(benzene-1,4-diol);2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158653156
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 161041775
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methylidene]-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)butanoic acid
CID 87306240
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane;prop-2-enoic acid
CID 87433699
2-(oxiran-2-ylmethoxymethyl)oxirane;propane-1,2,3-triol;prop-2-enoic acid
CID 87308425
tert-butyl prop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174535709
bis(prop-2-enoic acid);2,3,5,6-tetraethoxy-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175878014
2-(oxiran-2-ylmethoxy)ethanol;prop-2-enoic acid
CID 158133207
2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid
CID 87200961

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid?
The IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid (CID 175055278) is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid is C(OCC1CO1)C1CO1.C=CC(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid?
The InChIKey is XQWJPURORSBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C6H10O3.C3H4O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1(5-3-8-5)7-2-6-4-9-6;1-2-3(4)5/h3-10,16-17H,1-2H3;5-6H,1-4H2;2H,1H2,(H,4,5).
What are the key properties of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid?
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid has a molecular weight of 430.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid is sourced from PubChem (CID 175055278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).