(1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate

C18H14N2O5 — CID 7842498

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14N2O5/c1-11(21)19-13-6-4-5-12(9-13)18(24)25-10-20-16(22)14-7-2-3-8-15(14)17(20)23/h2-9H,10H2,1H3,(H,19,21)
InChIKeyBJLHFYXUGIOOJT-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.06
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate

(1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate (PubChem CID 7842498) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate
PubChem CID7842498
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H14N2O5/c1-11(21)19-13-6-4-5-12(9-13)18(24)25-10-20-16(22)14-7-2-3-8-15(14)17(20)23/h2-9H,10H2,1H3,(H,19,21)
InChIKeyBJLHFYXUGIOOJT-UHFFFAOYSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 667806
CID 667806
CID 1043257
CID 1043257
CID 823524
CID 823524
CID 2810938
CID 2810938
CID 730618
CID 730618
CID 217791
CID 217791
CID 226121
CID 226121
CID 670777
CID 670777
CID 4664641
CID 4664641
CID 16392702
CID 16392702
CID 16399068
CID 16399068
CID 668002
CID 668002

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate (CID 7842498) is (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate?
The InChIKey is BJLHFYXUGIOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11(21)19-13-6-4-5-12(9-13)18(24)25-10-20-16(22)14-7-2-3-8-15(14)17(20)23/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate?
(1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate has a molecular weight of 338.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-acetamidobenzoate is sourced from PubChem (CID 7842498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).