[2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C21H19NO4 — CID 4803886

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)c1C
InChIInChI=1S/C21H19NO4/c1-13-6-5-9-18(14(13)2)22-20(24)12-26-21(25)17-10-15-7-3-4-8-16(15)11-19(17)23/h3-11,23H,12H2,1-2H3,(H,22,24)
InChIKeyKMISQDWMYXAEHA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.96
Rot. Bonds4

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 4803886) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID4803886
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)c1C
InChIInChI=1S/C21H19NO4/c1-13-6-5-9-18(14(13)2)22-20(24)12-26-21(25)17-10-15-7-3-4-8-16(15)11-19(17)23/h3-11,23H,12H2,1-2H3,(H,22,24)
InChIKeyKMISQDWMYXAEHA-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891494
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365657
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891384
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2338088
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
[2-(2-methylpropylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812083
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23831358

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 4803886) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is Cc1cccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is KMISQDWMYXAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-6-5-9-18(14(13)2)22-20(24)12-26-21(25)17-10-15-7-3-4-8-16(15)11-19(17)23/h3-11,23H,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4803886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).