4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid

C26H19ClN2O5 — CID 46866904

IUPAC4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(C1CCCc3ccccc31)C2=O
InChIInChI=1S/C26H19ClN2O5/c27-16-9-11-19(26(33)34)21(13-16)28-23(30)15-8-10-18-20(12-15)25(32)29(24(18)31)22-7-3-5-14-4-1-2-6-17(14)22/h1-2,4,6,8-13,22H,3,5,7H2,(H,28,30)(H,33,34)
InChIKeySMHZJQQYYVUSJR-UHFFFAOYSA-N
MW474.90 g/mol
LogP4.96
Rot. Bonds4

About 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid

4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 46866904) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID46866904
Molecular FormulaC26H19ClN2O5
Molecular Weight474.90 g/mol
Exact Mass474.10
IUPAC Name4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(C1CCCc3ccccc31)C2=O
InChIInChI=1S/C26H19ClN2O5/c27-16-9-11-19(26(33)34)21(13-16)28-23(30)15-8-10-18-20(12-15)25(32)29(24(18)31)22-7-3-5-14-4-1-2-6-17(14)22/h1-2,4,6,8-13,22H,3,5,7H2,(H,28,30)(H,33,34)
InChIKeySMHZJQQYYVUSJR-UHFFFAOYSA-N
XLogP4.96
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid (CID 46866904) is 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(C1CCCc3ccccc31)C2=O.
What is the InChIKey of 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is SMHZJQQYYVUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c27-16-9-11-19(26(33)34)21(13-16)28-23(30)15-8-10-18-20(12-15)25(32)29(24(18)31)22-7-3-5-14-4-1-2-6-17(14)22/h1-2,4,6,8-13,22H,3,5,7H2,(H,28,30)(H,33,34).
What are the key properties of 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid?
4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 474.90 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 46866904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).