2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol

C26H26O8 — CID 25157251

IUPAC2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol
SMILESC=C(c1ccc(Oc2ccc(Oc3ccc(C(=C)C(CO)OO)cc3)cc2)cc1)C(CO)OO
InChIInChI=1S/C26H26O8/c1-17(25(15-27)33-29)19-3-7-21(8-4-19)31-23-11-13-24(14-12-23)32-22-9-5-20(6-10-22)18(2)26(16-28)34-30/h3-14,25-30H,1-2,15-16H2
InChIKeyXWCTXJLDQBEFIP-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.00
Rot. Bonds12

About 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol

2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol (PubChem CID 25157251) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol
PubChem CID25157251
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Name2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol
SMILESC=C(c1ccc(Oc2ccc(Oc3ccc(C(=C)C(CO)OO)cc3)cc2)cc1)C(CO)OO
InChIInChI=1S/C26H26O8/c1-17(25(15-27)33-29)19-3-7-21(8-4-19)31-23-11-13-24(14-12-23)32-22-9-5-20(6-10-22)18(2)26(16-28)34-30/h3-14,25-30H,1-2,15-16H2
InChIKeyXWCTXJLDQBEFIP-UHFFFAOYSA-N
XLogP5.00
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol with MolForge

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Related Compounds

3-(4-fluorophenyl)-2-hydroperoxybut-3-en-1-ol
CID 11084810
2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol
CID 10997889
2-hydroperoxy-3-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]but-3-en-1-ol
CID 18355483
2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol
CID 22718785
1-methoxy-4-[4-[1-[4-(4-methoxyphenoxy)phenyl]ethenyl]phenoxy]benzene
CID 21292587
1-methoxy-4-[(3R,4S)-5-(4-methoxyphenyl)-3,4-dimethylhexa-1,5-dien-2-yl]benzene
CID 100960960
1-(3,3-difluoroprop-1-en-2-yl)-4-methoxybenzene
CID 169086546
3-[2-(4-bromophenyl)phenyl]-2-hydroperoxybut-3-en-1-ol
CID 91128904
1-methyl-4-(4-prop-1-en-2-ylphenoxy)benzene
CID 147989654
4-(4-carbamoylphenoxy)benzamide
CID 156597124
1-(1-fluoroethenyl)-4-phenoxybenzene
CID 170308040
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol?
The IUPAC name of 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol (CID 25157251) is 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol.
What is the SMILES notation for 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol?
The canonical SMILES for 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol is C=C(c1ccc(Oc2ccc(Oc3ccc(C(=C)C(CO)OO)cc3)cc2)cc1)C(CO)OO.
What is the InChIKey of 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol?
The InChIKey is XWCTXJLDQBEFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O8/c1-17(25(15-27)33-29)19-3-7-21(8-4-19)31-23-11-13-24(14-12-23)32-22-9-5-20(6-10-22)18(2)26(16-28)34-30/h3-14,25-30H,1-2,15-16H2.
What are the key properties of 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol?
2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol has a molecular weight of 466.49 g/mol, XLogP of 5.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol is sourced from PubChem (CID 25157251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).