2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol

C14H13ClO5 — CID 24770504

IUPAC2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol
SMILESOCc1cc(OCc2cc(O)ccc2O)cc(Cl)c1O
InChIInChI=1S/C14H13ClO5/c15-12-5-11(4-8(6-16)14(12)19)20-7-9-3-10(17)1-2-13(9)18/h1-5,16-19H,6-7H2
InChIKeyWTDORBLYOHYLPZ-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.53
Rot. Bonds4

About 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol

2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol (PubChem CID 24770504) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol
PubChem CID24770504
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol
SMILESOCc1cc(OCc2cc(O)ccc2O)cc(Cl)c1O
InChIInChI=1S/C14H13ClO5/c15-12-5-11(4-8(6-16)14(12)19)20-7-9-3-10(17)1-2-13(9)18/h1-5,16-19H,6-7H2
InChIKeyWTDORBLYOHYLPZ-UHFFFAOYSA-N
XLogP2.53
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol (CID 24770504) is 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol is OCc1cc(OCc2cc(O)ccc2O)cc(Cl)c1O.
What is the InChIKey of 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol?
The InChIKey is WTDORBLYOHYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c15-12-5-11(4-8(6-16)14(12)19)20-7-9-3-10(17)1-2-13(9)18/h1-5,16-19H,6-7H2.
What are the key properties of 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol?
2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol has a molecular weight of 296.71 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-hydroxy-5-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol is sourced from PubChem (CID 24770504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).