1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione

C18H15ClO4 — CID 54131296

IUPAC1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(OCCCCCl)ccc(O)c21
InChIInChI=1S/C18H15ClO4/c19-9-3-4-10-23-14-8-7-13(20)15-16(14)18(22)12-6-2-1-5-11(12)17(15)21/h1-2,5-8,20H,3-4,9-10H2
InChIKeyNUOKNTXDQJYEAO-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione

1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione (PubChem CID 54131296) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione
PubChem CID54131296
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(OCCCCCl)ccc(O)c21
InChIInChI=1S/C18H15ClO4/c19-9-3-4-10-23-14-8-7-13(20)15-16(14)18(22)12-6-2-1-5-11(12)17(15)21/h1-2,5-8,20H,3-4,9-10H2
InChIKeyNUOKNTXDQJYEAO-UHFFFAOYSA-N
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione (CID 54131296) is 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(OCCCCCl)ccc(O)c21.
What is the InChIKey of 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione?
The InChIKey is NUOKNTXDQJYEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4/c19-9-3-4-10-23-14-8-7-13(20)15-16(14)18(22)12-6-2-1-5-11(12)17(15)21/h1-2,5-8,20H,3-4,9-10H2.
What are the key properties of 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione?
1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione has a molecular weight of 330.77 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 54131296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).