[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H19NO5 — CID 7553298

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H19NO5/c1-12-6-5-7-13(2)19(12)22-18(24)11-27-21(26)16-10-17(23)14-8-3-4-9-15(14)20(16)25/h3-10,23,25H,11H2,1-2H3,(H,22,24)
InChIKeyNGVRLSXPFKOIOS-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.66
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7553298) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7553298
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H19NO5/c1-12-6-5-7-13(2)19(12)22-18(24)11-27-21(26)16-10-17(23)14-8-3-4-9-15(14)20(16)25/h3-10,23,25H,11H2,1-2H3,(H,22,24)
InChIKeyNGVRLSXPFKOIOS-UHFFFAOYSA-N
XLogP3.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228707
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290832
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228474
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648710

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7553298) is [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is NGVRLSXPFKOIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12-6-5-7-13(2)19(12)22-18(24)11-27-21(26)16-10-17(23)14-8-3-4-9-15(14)20(16)25/h3-10,23,25H,11H2,1-2H3,(H,22,24).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7553298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).