2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol

C14H12Cl2O5 — CID 170990637

IUPAC2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol
SMILESOc1cc(Cl)c(O)c(COCc2cc(O)cc(Cl)c2O)c1
InChIInChI=1S/C14H12Cl2O5/c15-11-3-9(17)1-7(13(11)19)5-21-6-8-2-10(18)4-12(16)14(8)20/h1-4,17-20H,5-6H2
InChIKeyZIBBPWPOJZWZHD-UHFFFAOYSA-N
MW331.15 g/mol
LogP3.53
Rot. Bonds4

About 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol

2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol (PubChem CID 170990637) has the molecular formula C14H12Cl2O5 and a molecular weight of 331.15 g/mol. Its IUPAC name is 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol
PubChem CID170990637
Molecular FormulaC14H12Cl2O5
Molecular Weight331.15 g/mol
Exact Mass330.01
IUPAC Name2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol
SMILESOc1cc(Cl)c(O)c(COCc2cc(O)cc(Cl)c2O)c1
InChIInChI=1S/C14H12Cl2O5/c15-11-3-9(17)1-7(13(11)19)5-21-6-8-2-10(18)4-12(16)14(8)20/h1-4,17-20H,5-6H2
InChIKeyZIBBPWPOJZWZHD-UHFFFAOYSA-N
XLogP3.53
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 53.53
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-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol?
The IUPAC name of 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol (CID 170990637) is 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol.
What is the SMILES notation for 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol?
The canonical SMILES for 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol is Oc1cc(Cl)c(O)c(COCc2cc(O)cc(Cl)c2O)c1.
What is the InChIKey of 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol?
The InChIKey is ZIBBPWPOJZWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O5/c15-11-3-9(17)1-7(13(11)19)5-21-6-8-2-10(18)4-12(16)14(8)20/h1-4,17-20H,5-6H2.
What are the key properties of 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol?
2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol has a molecular weight of 331.15 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-chloro-2,5-dihydroxyphenyl)methoxymethyl]benzene-1,4-diol is sourced from PubChem (CID 170990637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).