[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate

C30H14N2O6 — CID 3949028

IUPAC[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2c(OC(=O)c4ccc(C#N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C30H14N2O6/c31-15-17-7-11-19(12-8-17)29(35)37-23-5-1-3-21-25(23)28(34)26-22(27(21)33)4-2-6-24(26)38-30(36)20-13-9-18(16-32)10-14-20/h1-14H
InChIKeyAKLZOYMOKPFRLQ-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.64
Rot. Bonds4

About [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate

[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate (PubChem CID 3949028) has the molecular formula C30H14N2O6 and a molecular weight of 498.45 g/mol. Its IUPAC name is [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate
PubChem CID3949028
Molecular FormulaC30H14N2O6
Molecular Weight498.45 g/mol
Exact Mass498.09
IUPAC Name[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2c(OC(=O)c4ccc(C#N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C30H14N2O6/c31-15-17-7-11-19(12-8-17)29(35)37-23-5-1-3-21-25(23)28(34)26-22(27(21)33)4-2-6-24(26)38-30(36)20-13-9-18(16-32)10-14-20/h1-14H
InChIKeyAKLZOYMOKPFRLQ-UHFFFAOYSA-N
XLogP4.64
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 118029965
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-cyanobenzoate
CID 8910616
[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
CID 10481685
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18074381
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618

Frequently Asked Questions

What is the IUPAC name of [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate?
The IUPAC name of [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate (CID 3949028) is [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate.
What is the SMILES notation for [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate?
The canonical SMILES for [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2c(OC(=O)c4ccc(C#N)cc4)cccc2C3=O)cc1.
What is the InChIKey of [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate?
The InChIKey is AKLZOYMOKPFRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N2O6/c31-15-17-7-11-19(12-8-17)29(35)37-23-5-1-3-21-25(23)28(34)26-22(27(21)33)4-2-6-24(26)38-30(36)20-13-9-18(16-32)10-14-20/h1-14H.
What are the key properties of [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate?
[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate has a molecular weight of 498.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate is sourced from PubChem (CID 3949028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).