2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol

C22H12Cl4O4 — CID 19886603

IUPAC2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol
SMILESOc1c(Oc2ccc(Cl)cc2Cl)c(Oc2ccc(Cl)cc2Cl)c(O)c2ccccc12
InChIInChI=1S/C22H12Cl4O4/c23-11-5-7-17(15(25)9-11)29-21-19(27)13-3-1-2-4-14(13)20(28)22(21)30-18-8-6-12(24)10-16(18)26/h1-10,27-28H
InChIKeyHLOARZUSGMSLGG-UHFFFAOYSA-N
MW482.15 g/mol
LogP8.45
Rot. Bonds4

About 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol

2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol (PubChem CID 19886603) has the molecular formula C22H12Cl4O4 and a molecular weight of 482.15 g/mol. Its IUPAC name is 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol.

Molecular Properties

Compound Name2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol
PubChem CID19886603
Molecular FormulaC22H12Cl4O4
Molecular Weight482.15 g/mol
Exact Mass479.95
IUPAC Name2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol
SMILESOc1c(Oc2ccc(Cl)cc2Cl)c(Oc2ccc(Cl)cc2Cl)c(O)c2ccccc12
InChIInChI=1S/C22H12Cl4O4/c23-11-5-7-17(15(25)9-11)29-21-19(27)13-3-1-2-4-14(13)20(28)22(21)30-18-8-6-12(24)10-16(18)26/h1-10,27-28H
InChIKeyHLOARZUSGMSLGG-UHFFFAOYSA-N
XLogP8.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.15
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol?
The IUPAC name of 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol (CID 19886603) is 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol.
What is the SMILES notation for 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol?
The canonical SMILES for 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol is Oc1c(Oc2ccc(Cl)cc2Cl)c(Oc2ccc(Cl)cc2Cl)c(O)c2ccccc12.
What is the InChIKey of 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol?
The InChIKey is HLOARZUSGMSLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl4O4/c23-11-5-7-17(15(25)9-11)29-21-19(27)13-3-1-2-4-14(13)20(28)22(21)30-18-8-6-12(24)10-16(18)26/h1-10,27-28H.
What are the key properties of 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol?
2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol has a molecular weight of 482.15 g/mol, XLogP of 8.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,4-dichlorophenoxy)naphthalene-1,4-diol is sourced from PubChem (CID 19886603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).