N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide

C22H18ClN3O4 — CID 45481943

IUPACN-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C22H18ClN3O4/c23-17-11-10-14(26-20(28)15-8-4-5-9-16(15)21(26)29)12-18(17)24-22(30)25-19(27)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H2,24,25,27,30)
InChIKeyQWIRDKXGLCKBJA-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.05
Rot. Bonds3

About N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide

N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide (PubChem CID 45481943) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide
PubChem CID45481943
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC NameN-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C22H18ClN3O4/c23-17-11-10-14(26-20(28)15-8-4-5-9-16(15)21(26)29)12-18(17)24-22(30)25-19(27)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H2,24,25,27,30)
InChIKeyQWIRDKXGLCKBJA-UHFFFAOYSA-N
XLogP4.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.05
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 N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide?
The IUPAC name of N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide (CID 45481943) is N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide?
The canonical SMILES for N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide?
The InChIKey is QWIRDKXGLCKBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c23-17-11-10-14(26-20(28)15-8-4-5-9-16(15)21(26)29)12-18(17)24-22(30)25-19(27)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H2,24,25,27,30).
What are the key properties of N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide?
N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide has a molecular weight of 423.86 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 45481943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).