[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

C16H15NO6 — CID 23763939

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C16H15NO6/c1-9-2-4-11(5-3-9)17-14(20)8-23-16(22)10-6-12(18)15(21)13(19)7-10/h2-7,18-19,21H,8H2,1H3,(H,17,20)
InChIKeyURVYXJCXJHYBOX-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.91
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 23763939) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID23763939
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C16H15NO6/c1-9-2-4-11(5-3-9)17-14(20)8-23-16(22)10-6-12(18)15(21)13(19)7-10/h2-7,18-19,21H,8H2,1H3,(H,17,20)
InChIKeyURVYXJCXJHYBOX-UHFFFAOYSA-N
XLogP1.91
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23964545
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate
CID 134003776
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23986800
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 23763939) is [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is Cc1ccc(NC(=O)COC(=O)c2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is URVYXJCXJHYBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-9-2-4-11(5-3-9)17-14(20)8-23-16(22)10-6-12(18)15(21)13(19)7-10/h2-7,18-19,21H,8H2,1H3,(H,17,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 317.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 23763939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).