4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

C23H16ClN3O6 — CID 58882028

IUPAC4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESCC(=O)Nc1cc2c3c(cc(NC(C)=O)cc3c1)C(=O)N(c1cc(C(=O)O)ccc1Cl)C2=O
InChIInChI=1S/C23H16ClN3O6/c1-10(28)25-14-5-13-6-15(26-11(2)29)9-17-20(13)16(8-14)21(30)27(22(17)31)19-7-12(23(32)33)3-4-18(19)24/h3-9H,1-2H3,(H,25,28)(H,26,29)(H,32,33)
InChIKeyWBLWMBRMNQMTAB-UHFFFAOYSA-N
MW465.85 g/mol
LogP3.91
Rot. Bonds4

About 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (PubChem CID 58882028) has the molecular formula C23H16ClN3O6 and a molecular weight of 465.85 g/mol. Its IUPAC name is 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
PubChem CID58882028
Molecular FormulaC23H16ClN3O6
Molecular Weight465.85 g/mol
Exact Mass465.07
IUPAC Name4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESCC(=O)Nc1cc2c3c(cc(NC(C)=O)cc3c1)C(=O)N(c1cc(C(=O)O)ccc1Cl)C2=O
InChIInChI=1S/C23H16ClN3O6/c1-10(28)25-14-5-13-6-15(26-11(2)29)9-17-20(13)16(8-14)21(30)27(22(17)31)19-7-12(23(32)33)3-4-18(19)24/h3-9H,1-2H3,(H,25,28)(H,26,29)(H,32,33)
InChIKeyWBLWMBRMNQMTAB-UHFFFAOYSA-N
XLogP3.91
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.85
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)benzoic acid
CID 745382
3-(6-Chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 1107053
4-chloro-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-nitrobenzamide
CID 71520246
3-Chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid
CID 90681018
3-((E)-3-Biphenyl-4-yl-acryloylamino)-4-chloro-benzoic acid
CID 44386171
(E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide
CID 71520366
3-[[4-[[1-(4-Chlorophenyl)-6-(prop-2-enoylamino)-3,4-dihydronaphthalen-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 177641526
3-[4-[[1-(4-Chlorophenyl)-6-(prop-2-enoylamino)-3,4-dihydronaphthalen-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 177645740
4-[4-[[1-(4-Chlorophenyl)-6-(prop-2-enoylamino)-3,4-dihydronaphthalen-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 177646425
4-(6-Chloro-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinolin-2-yl)benzoic acid
CID 2362036
3-(5-Acetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-fluorobenzoic acid
CID 16129040
3-(5-Amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-fluorobenzoic acid
CID 16129115

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (CID 58882028) is 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is CC(=O)Nc1cc2c3c(cc(NC(C)=O)cc3c1)C(=O)N(c1cc(C(=O)O)ccc1Cl)C2=O.
What is the InChIKey of 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The InChIKey is WBLWMBRMNQMTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O6/c1-10(28)25-14-5-13-6-15(26-11(2)29)9-17-20(13)16(8-14)21(30)27(22(17)31)19-7-12(23(32)33)3-4-18(19)24/h3-9H,1-2H3,(H,25,28)(H,26,29)(H,32,33).
What are the key properties of 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid has a molecular weight of 465.85 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 58882028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).