[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate

C17H17NO4 — CID 17423458

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C)c(O)c2)cc1
InChIInChI=1S/C17H17NO4/c1-11-3-7-14(8-4-11)18-16(20)10-22-17(21)13-6-5-12(2)15(19)9-13/h3-9,19H,10H2,1-2H3,(H,18,20)
InChIKeyCCHOYNXQHUVCTC-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.80
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate

[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate (PubChem CID 17423458) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
PubChem CID17423458
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C)c(O)c2)cc1
InChIInChI=1S/C17H17NO4/c1-11-3-7-14(8-4-11)18-16(20)10-22-17(21)13-6-5-12(2)15(19)9-13/h3-9,19H,10H2,1-2H3,(H,18,20)
InChIKeyCCHOYNXQHUVCTC-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
CID 33282498
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-(4-methylanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744301
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate (CID 17423458) is [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C)c(O)c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The InChIKey is CCHOYNXQHUVCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-3-7-14(8-4-11)18-16(20)10-22-17(21)13-6-5-12(2)15(19)9-13/h3-9,19H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate has a molecular weight of 299.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 17423458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).