[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate

C22H21NO4 — CID 46619683

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3cc2O)c(C)c1
InChIInChI=1S/C22H21NO4/c1-13-8-9-19(14(2)10-13)23-21(25)15(3)27-22(26)18-11-16-6-4-5-7-17(16)12-20(18)24/h4-12,15,24H,1-3H3,(H,23,25)
InChIKeyYGPRCEMFFMGQPS-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.35
Rot. Bonds4

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 46619683) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID46619683
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3cc2O)c(C)c1
InChIInChI=1S/C22H21NO4/c1-13-8-9-19(14(2)10-13)23-21(25)15(3)27-22(26)18-11-16-6-4-5-7-17(16)12-20(18)24/h4-12,15,24H,1-3H3,(H,23,25)
InChIKeyYGPRCEMFFMGQPS-UHFFFAOYSA-N
XLogP4.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7891463
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958740
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55417919
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619952
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 2380117
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate (CID 46619683) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2cc3ccccc3cc2O)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is YGPRCEMFFMGQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-8-9-19(14(2)10-13)23-21(25)15(3)27-22(26)18-11-16-6-4-5-7-17(16)12-20(18)24/h4-12,15,24H,1-3H3,(H,23,25).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 46619683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).