[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C17H16ClNO4 — CID 7366056

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H16ClNO4/c1-10-3-4-11(2)14(7-10)19-16(21)9-23-17(22)13-8-12(18)5-6-15(13)20/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyAJFHTQHQGDLLFZ-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.46
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 7366056) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID7366056
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H16ClNO4/c1-10-3-4-11(2)14(7-10)19-16(21)9-23-17(22)13-8-12(18)5-6-15(13)20/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyAJFHTQHQGDLLFZ-UHFFFAOYSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604094
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519875
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803682
methyl 3-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7291388
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771242
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 7366056) is [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate is Cc1ccc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2O)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is AJFHTQHQGDLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-3-4-11(2)14(7-10)19-16(21)9-23-17(22)13-8-12(18)5-6-15(13)20/h3-8,20H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7366056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).