[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C23H23NO5 — CID 7553384

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C23H23NO5/c1-3-14(2)15-8-6-7-11-19(15)24-21(26)13-29-23(28)18-12-20(25)16-9-4-5-10-17(16)22(18)27/h4-12,14,25,27H,3,13H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyUJEDAUXJOZRZNB-CQSZACIVSA-N
MW393.44 g/mol
LogP4.56
Rot. Bonds6

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7553384) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7553384
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C23H23NO5/c1-3-14(2)15-8-6-7-11-19(15)24-21(26)13-29-23(28)18-12-20(25)16-9-4-5-10-17(16)22(18)27/h4-12,14,25,27H,3,13H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyUJEDAUXJOZRZNB-CQSZACIVSA-N
XLogP4.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.56
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-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484632
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228474
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649135
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7553384) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is UJEDAUXJOZRZNB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23NO5/c1-3-14(2)15-8-6-7-11-19(15)24-21(26)13-29-23(28)18-12-20(25)16-9-4-5-10-17(16)22(18)27/h4-12,14,25,27H,3,13H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7553384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).