[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

C17H17NO5 — CID 2536650

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(O)cc2O)cc1C
InChIInChI=1S/C17H17NO5/c1-10-3-4-12(7-11(10)2)18-16(21)9-23-17(22)14-6-5-13(19)8-15(14)20/h3-8,19-20H,9H2,1-2H3,(H,18,21)
InChIKeyYEEBZJXOVAQDQO-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.51
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 2536650) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID2536650
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(O)cc2O)cc1C
InChIInChI=1S/C17H17NO5/c1-10-3-4-12(7-11(10)2)18-16(21)9-23-17(22)14-6-5-13(19)8-15(14)20/h3-8,19-20H,9H2,1-2H3,(H,18,21)
InChIKeyYEEBZJXOVAQDQO-UHFFFAOYSA-N
XLogP2.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586
methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7870727
[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 153408361
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126215267
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611638
[2-(4-ethylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611776
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23933463
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497885

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 2536650) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(O)cc2O)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is YEEBZJXOVAQDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-10-3-4-12(7-11(10)2)18-16(21)9-23-17(22)14-6-5-13(19)8-15(14)20/h3-8,19-20H,9H2,1-2H3,(H,18,21).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 315.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 2536650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).