(4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

C21H11ClO5 — CID 171983147

IUPAC(4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H11ClO5/c22-11-5-7-12(8-6-11)27-21(26)16-10-9-15-17(20(16)25)19(24)14-4-2-1-3-13(14)18(15)23/h1-10,25H
InChIKeySDYRDCAIYLHSSB-UHFFFAOYSA-N
MW378.77 g/mol
LogP4.04
Rot. Bonds2

About (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

(4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 171983147) has the molecular formula C21H11ClO5 and a molecular weight of 378.77 g/mol. Its IUPAC name is (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID171983147
Molecular FormulaC21H11ClO5
Molecular Weight378.77 g/mol
Exact Mass378.03
IUPAC Name(4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H11ClO5/c22-11-5-7-12(8-6-11)27-21(26)16-10-9-15-17(20(16)25)19(24)14-4-2-1-3-13(14)18(15)23/h1-10,25H
InChIKeySDYRDCAIYLHSSB-UHFFFAOYSA-N
XLogP4.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 3126046
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate
CID 71597638
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 3126039
(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate
CID 22134392
dilithium;9,10-dioxoanthracene-1,2-dicarboxylate
CID 175522887
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
CID 10481685
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
CID 141451535

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (CID 171983147) is (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is O=C(Oc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SDYRDCAIYLHSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClO5/c22-11-5-7-12(8-6-11)27-21(26)16-10-9-15-17(20(16)25)19(24)14-4-2-1-3-13(14)18(15)23/h1-10,25H.
What are the key properties of (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
(4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 378.77 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 171983147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).