[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C23H23NO5 — CID 7228723

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C23H23NO5/c1-13(2)15-10-6-7-14(3)21(15)24-20(26)12-29-23(28)18-11-19(25)16-8-4-5-9-17(16)22(18)27/h4-11,13,25,27H,12H2,1-3H3,(H,24,26)
InChIKeyZAMHFZGOTFXKHV-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.48
Rot. Bonds5

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228723) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228723
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C23H23NO5/c1-13(2)15-10-6-7-14(3)21(15)24-20(26)12-29-23(28)18-11-19(25)16-8-4-5-9-17(16)22(18)27/h4-11,13,25,27H,12H2,1-3H3,(H,24,26)
InChIKeyZAMHFZGOTFXKHV-UHFFFAOYSA-N
XLogP4.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.48
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-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472486
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2337018
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567799
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2379218
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572755
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42962998

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228723) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is ZAMHFZGOTFXKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-13(2)15-10-6-7-14(3)21(15)24-20(26)12-29-23(28)18-11-19(25)16-8-4-5-9-17(16)22(18)27/h4-11,13,25,27H,12H2,1-3H3,(H,24,26).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).