[2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate

C17H17NO4 — CID 2436931

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate
SMILESCN(C)C(=O)COC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-18(2)16(19)12-21-17(20)13-7-6-10-15(11-13)22-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyZJQNISUTNOOGEV-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.72
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate

[2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate (PubChem CID 2436931) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate
PubChem CID2436931
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate
SMILESCN(C)C(=O)COC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H17NO4/c1-18(2)16(19)12-21-17(20)13-7-6-10-15(11-13)22-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyZJQNISUTNOOGEV-UHFFFAOYSA-N
XLogP2.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate (CID 2436931) is [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate is CN(C)C(=O)COC(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate?
The InChIKey is ZJQNISUTNOOGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18(2)16(19)12-21-17(20)13-7-6-10-15(11-13)22-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate?
[2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate has a molecular weight of 299.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 3-phenoxybenzoate is sourced from PubChem (CID 2436931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).