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

C19H11NO4 — CID 716763

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C19H11NO4/c21-17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)20(17)13-9-7-12(8-10-13)19(23)24/h1-10H,(H,23,24)
InChIKeyONCKFUWLVNQAFK-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.34
Rot. Bonds2

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (PubChem CID 716763) has the molecular formula C19H11NO4 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
PubChem CID716763
Molecular FormulaC19H11NO4
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C19H11NO4/c21-17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)20(17)13-9-7-12(8-10-13)19(23)24/h1-10H,(H,23,24)
InChIKeyONCKFUWLVNQAFK-UHFFFAOYSA-N
XLogP3.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ro 40-6055
CID 2126
2-(1,3-Dioxo-1H,3H-benzo(DE)isoquinolin-2-YL)-benzoic acid
CID 690950
2-(4-Hydroxy-phenyl)-benzo[de]isoquinoline-1,3-dione
CID 745381
4-[(Diphenylacetyl)amino]benzoic acid
CID 670527
3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)benzoic acid
CID 745382
Ethyl 4-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate
CID 362861
4-(Dimethylamino)-1-naphthoic acid
CID 522695
4-[[(5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)carbonyl]amino]-benzoic acid
CID 10835443
4-(2,6-Dioxopiperidin-1-yl)benzoic acid
CID 1905389
4,4'-(Isophthaloylbis(azanediyl))dibenzoic acid
CID 1069191
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid
CID 1719457

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (CID 716763) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The InChIKey is ONCKFUWLVNQAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO4/c21-17-14-5-1-3-11-4-2-6-15(16(11)14)18(22)20(17)13-9-7-12(8-10-13)19(23)24/h1-10H,(H,23,24).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid has a molecular weight of 317.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 716763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).