ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate

C19H18N2O4 — CID 174484074

IUPACethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N(C)C)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4/c1-4-25-19(24)15-10-9-12(20(2)3)11-16(15)21-17(22)13-7-5-6-8-14(13)18(21)23/h5-11H,4H2,1-3H3
InChIKeyBVSWEAOVCSTNTJ-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.73
Rot. Bonds4

About ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate

ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 174484074) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID174484074
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Nameethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N(C)C)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4/c1-4-25-19(24)15-10-9-12(20(2)3)11-16(15)21-17(22)13-7-5-6-8-14(13)18(21)23/h5-11H,4H2,1-3H3
InChIKeyBVSWEAOVCSTNTJ-UHFFFAOYSA-N
XLogP2.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate (CID 174484074) is ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate is CCOC(=O)c1ccc(N(C)C)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is BVSWEAOVCSTNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-4-25-19(24)15-10-9-12(20(2)3)11-16(15)21-17(22)13-7-5-6-8-14(13)18(21)23/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate?
ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-2-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 174484074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).