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

C21H18ClNO4 — CID 7468120

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc3ccccc3c2O)c(Cl)c1
InChIInChI=1S/C21H18ClNO4/c1-12-9-13(2)19(17(22)10-12)23-18(24)11-27-21(26)16-8-7-14-5-3-4-6-15(14)20(16)25/h3-10,25H,11H2,1-2H3,(H,23,24)
InChIKeyGQQNMQXXSBQBBX-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.61
Rot. Bonds4

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

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 7468120) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID7468120
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc3ccccc3c2O)c(Cl)c1
InChIInChI=1S/C21H18ClNO4/c1-12-9-13(2)19(17(22)10-12)23-18(24)11-27-21(26)16-8-7-14-5-3-4-6-15(14)20(16)25/h3-10,25H,11H2,1-2H3,(H,23,24)
InChIKeyGQQNMQXXSBQBBX-UHFFFAOYSA-N
XLogP4.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466038
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828541
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468232
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7523077
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890850

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate (CID 7468120) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc3ccccc3c2O)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is GQQNMQXXSBQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-12-9-13(2)19(17(22)10-12)23-18(24)11-27-21(26)16-8-7-14-5-3-4-6-15(14)20(16)25/h3-10,25H,11H2,1-2H3,(H,23,24).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7468120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).