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

C40H44O8 — CID 87306240

IUPAC4-[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
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(O)cc1)c1ccc(OC=C(C(=O)O)C(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C25H28O6.C15H16O2/c1-25(2,17-3-7-19(26)8-4-17)18-5-9-20(10-6-18)31-15-23(24(27)28)16(11-21-13-29-21)12-22-14-30-22;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-16,21-22,26H,11-14H2,1-2H3,(H,27,28);3-10,16-17H,1-2H3
InChIKeyNJKRYDDSOBZATC-UHFFFAOYSA-N
MW652.78 g/mol
LogP7.68
Rot. Bonds12

About 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

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 (PubChem CID 87306240) has the molecular formula C40H44O8 and a molecular weight of 652.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID87306240
Molecular FormulaC40H44O8
Molecular Weight652.78 g/mol
Exact Mass652.30
IUPAC Name4-[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
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(O)cc1)c1ccc(OC=C(C(=O)O)C(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C25H28O6.C15H16O2/c1-25(2,17-3-7-19(26)8-4-17)18-5-9-20(10-6-18)31-15-23(24(27)28)16(11-21-13-29-21)12-22-14-30-22;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-16,21-22,26H,11-14H2,1-2H3,(H,27,28);3-10,16-17H,1-2H3
InChIKeyNJKRYDDSOBZATC-UHFFFAOYSA-N
XLogP7.68
TPSA132.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-hydroxyphenyl)propan-2-yl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-2-enoic acid
CID 175055278
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
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
methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
CID 139911220
4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 158947907
4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane
CID 142097785
4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid
CID 22575058
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate
CID 54549761
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(O)cc1)c1ccc(OC=C(C(=O)O)C(CC2CO2)CC2CO2)cc1.
What is the InChIKey of 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?
The InChIKey is NJKRYDDSOBZATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6.C15H16O2/c1-25(2,17-3-7-19(26)8-4-17)18-5-9-20(10-6-18)31-15-23(24(27)28)16(11-21-13-29-21)12-22-14-30-22;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-16,21-22,26H,11-14H2,1-2H3,(H,27,28);3-10,16-17H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 652.78 g/mol, XLogP of 7.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87306240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).