[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate

C19H19NO5 — CID 177084934

IUPAC[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate
SMILESCN(C)C(=O)C(c1ccccc1)C(OC=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-20(2)17(22)16(14-9-5-3-6-10-14)19(24-13-21)25-18(23)15-11-7-4-8-12-15/h3-13,16,19H,1-2H3
InChIKeyUXQSVGLHABDTAO-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.21
Rot. Bonds7

About [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate

[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate (PubChem CID 177084934) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate.

Molecular Properties

Compound Name[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate
PubChem CID177084934
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate
SMILESCN(C)C(=O)C(c1ccccc1)C(OC=O)OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-20(2)17(22)16(14-9-5-3-6-10-14)19(24-13-21)25-18(23)15-11-7-4-8-12-15/h3-13,16,19H,1-2H3
InChIKeyUXQSVGLHABDTAO-UHFFFAOYSA-N
XLogP2.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
1-phenylethyl benzoate
CID 174857426
(2R,3S)-3-(benzhydrylideneamino)-N,N-dimethyl-2-phenylhex-5-enamide
CID 134955118
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
[hydroxy(phenyl)methyl] benzoate
CID 22715526
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate?
The IUPAC name of [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate (CID 177084934) is [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate.
What is the SMILES notation for [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate?
The canonical SMILES for [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate is CN(C)C(=O)C(c1ccccc1)C(OC=O)OC(=O)c1ccccc1.
What is the InChIKey of [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate?
The InChIKey is UXQSVGLHABDTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-20(2)17(22)16(14-9-5-3-6-10-14)19(24-13-21)25-18(23)15-11-7-4-8-12-15/h3-13,16,19H,1-2H3.
What are the key properties of [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate?
[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate has a molecular weight of 341.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate is sourced from PubChem (CID 177084934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).