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

C22H14Cl2O4 — CID 19886874

IUPAC2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol
SMILESOc1c(Oc2ccc(Cl)cc2)c(Oc2ccc(Cl)cc2)c(O)c2ccccc12
InChIInChI=1S/C22H14Cl2O4/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12,25-26H
InChIKeySESJECZVKJMUHW-UHFFFAOYSA-N
MW413.26 g/mol
LogP7.14
Rot. Bonds4

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

2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol (PubChem CID 19886874) has the molecular formula C22H14Cl2O4 and a molecular weight of 413.26 g/mol. Its IUPAC name is 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol.

Molecular Properties

Compound Name2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol
PubChem CID19886874
Molecular FormulaC22H14Cl2O4
Molecular Weight413.26 g/mol
Exact Mass412.03
IUPAC Name2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol
SMILESOc1c(Oc2ccc(Cl)cc2)c(Oc2ccc(Cl)cc2)c(O)c2ccccc12
InChIInChI=1S/C22H14Cl2O4/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12,25-26H
InChIKeySESJECZVKJMUHW-UHFFFAOYSA-N
XLogP7.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bis(4-chlorophenoxy)naphthalene-1,4-diol?
The IUPAC name of 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol (CID 19886874) is 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol.
What is the SMILES notation for 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol?
The canonical SMILES for 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol is Oc1c(Oc2ccc(Cl)cc2)c(Oc2ccc(Cl)cc2)c(O)c2ccccc12.
What is the InChIKey of 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol?
The InChIKey is SESJECZVKJMUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2O4/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12,25-26H.
What are the key properties of 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol?
2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol has a molecular weight of 413.26 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol is sourced from PubChem (CID 19886874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).