3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol

C24H20O6 — CID 70468800

IUPAC3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol
SMILESOc1ccc(Oc2ccccc2)c(O)c1.Oc1cccc(Oc2ccccc2)c1O
InChIInChI=1S/2C12H10O3/c13-10-7-4-8-11(12(10)14)15-9-5-2-1-3-6-9;13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h2*1-8,13-14H
InChIKeyQHZDJFCLIRKMCH-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.78
Rot. Bonds4

About 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol

3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol (PubChem CID 70468800) has the molecular formula C24H20O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol.

Molecular Properties

Compound Name3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol
PubChem CID70468800
Molecular FormulaC24H20O6
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol
SMILESOc1ccc(Oc2ccccc2)c(O)c1.Oc1cccc(Oc2ccccc2)c1O
InChIInChI=1S/2C12H10O3/c13-10-7-4-8-11(12(10)14)15-9-5-2-1-3-6-9;13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h2*1-8,13-14H
InChIKeyQHZDJFCLIRKMCH-UHFFFAOYSA-N
XLogP5.78
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydroxyphenoxy)benzene-1,2,3-triol
CID 19426542
4,6-diphenoxybenzene-1,3-diol
CID 90212443
4-pyridin-4-yloxybenzene-1,3-diol
CID 139941963
4-(3,4-dihydroxyphenoxy)benzene-1,3-diol
CID 19427119
5-hydroxy-2-phenoxybenzaldehyde
CID 125464703
5-phenoxybenzene-1,2,3-triol
CID 14020516
5-bromo-3-phenoxybenzene-1,2-diol
CID 122706591
2-(3-methylphenoxy)phenol
CID 22051950
2-[3-(pentafluoro-λ6-sulfanyl)oxyphenoxy]phenol
CID 177288084
2-[6-(2-hydroxyphenoxy)naphthalen-2-yl]oxyphenol
CID 175775609
5-(5-hydroxy-2-phenoxyphenyl)-2-propan-2-ylphenol
CID 149387940
4-(4-hydroxy-2-phenoxyphenoxy)butanoic acid
CID 66972127

Frequently Asked Questions

What is the IUPAC name of 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol?
The IUPAC name of 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol (CID 70468800) is 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol.
What is the SMILES notation for 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol?
The canonical SMILES for 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol is Oc1ccc(Oc2ccccc2)c(O)c1.Oc1cccc(Oc2ccccc2)c1O.
What is the InChIKey of 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol?
The InChIKey is QHZDJFCLIRKMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10O3/c13-10-7-4-8-11(12(10)14)15-9-5-2-1-3-6-9;13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h2*1-8,13-14H.
What are the key properties of 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol?
3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol has a molecular weight of 404.42 g/mol, XLogP of 5.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol is sourced from PubChem (CID 70468800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).