[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate

C20H15NO4 — CID 2427225

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C20H15NO4/c22-12-14-8-10-16(11-9-14)20(24)25-13-19(23)21-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,21,23)
InChIKeyGTYACJJQPPUPSJ-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.45
Rot. Bonds5

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2427225) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2427225
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C20H15NO4/c22-12-14-8-10-16(11-9-14)20(24)25-13-19(23)21-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,21,23)
InChIKeyGTYACJJQPPUPSJ-UHFFFAOYSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799825
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2629383
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557649
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386534
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769208
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120
[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504471
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891494

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate (CID 2427225) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is GTYACJJQPPUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c22-12-14-8-10-16(11-9-14)20(24)25-13-19(23)21-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,21,23).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 333.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2427225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).