[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate

C35H19Cl3O6 — CID 21455213

IUPAC[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
SMILESO=C(Oc1cccc2cc3cccc(OC(=O)c4cccc(Cl)c4)c3c(OC(=O)c3cccc(Cl)c3)c12)c1cccc(Cl)c1
InChIInChI=1S/C35H19Cl3O6/c36-25-11-1-8-22(17-25)33(39)42-28-14-4-6-20-16-21-7-5-15-29(43-34(40)23-9-2-12-26(37)18-23)31(21)32(30(20)28)44-35(41)24-10-3-13-27(38)19-24/h1-19H
InChIKeyGZLOGJQBERKJQP-UHFFFAOYSA-N
MW641.89 g/mol
LogP9.61
Rot. Bonds6

About [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate

[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate (PubChem CID 21455213) has the molecular formula C35H19Cl3O6 and a molecular weight of 641.89 g/mol. Its IUPAC name is [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
PubChem CID21455213
Molecular FormulaC35H19Cl3O6
Molecular Weight641.89 g/mol
Exact Mass640.02
IUPAC Name[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
SMILESO=C(Oc1cccc2cc3cccc(OC(=O)c4cccc(Cl)c4)c3c(OC(=O)c3cccc(Cl)c3)c12)c1cccc(Cl)c1
InChIInChI=1S/C35H19Cl3O6/c36-25-11-1-8-22(17-25)33(39)42-28-14-4-6-20-16-21-7-5-15-29(43-34(40)23-9-2-12-26(37)18-23)31(21)32(30(20)28)44-35(41)24-10-3-13-27(38)19-24/h1-19H
InChIKeyGZLOGJQBERKJQP-UHFFFAOYSA-N
XLogP9.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.89
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
CID 2818675
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479
(2-acetamidophenyl) 3-chlorobenzoate
CID 23011243
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
CID 129452366
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075

Frequently Asked Questions

What is the IUPAC name of [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate?
The IUPAC name of [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate (CID 21455213) is [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate.
What is the SMILES notation for [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate?
The canonical SMILES for [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate is O=C(Oc1cccc2cc3cccc(OC(=O)c4cccc(Cl)c4)c3c(OC(=O)c3cccc(Cl)c3)c12)c1cccc(Cl)c1.
What is the InChIKey of [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate?
The InChIKey is GZLOGJQBERKJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19Cl3O6/c36-25-11-1-8-22(17-25)33(39)42-28-14-4-6-20-16-21-7-5-15-29(43-34(40)23-9-2-12-26(37)18-23)31(21)32(30(20)28)44-35(41)24-10-3-13-27(38)19-24/h1-19H.
What are the key properties of [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate?
[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate has a molecular weight of 641.89 g/mol, XLogP of 9.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate is sourced from PubChem (CID 21455213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).