[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C16H14BrNO4 — CID 2611638

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C16H14BrNO4/c1-10-2-7-13(14(19)8-10)16(21)22-9-15(20)18-12-5-3-11(17)4-6-12/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyTYPAKZWZMHAYKO-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.26
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 2611638) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID2611638
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C16H14BrNO4/c1-10-2-7-13(14(19)8-10)16(21)22-9-15(20)18-12-5-3-11(17)4-6-12/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyTYPAKZWZMHAYKO-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611776
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586
[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568558
[2-(3-chloroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611767
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611502
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
CID 2611743
[2-(4-acetamidophenyl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567867
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567895
[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23964545
[2-(2-acetylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611608
[2-(2-fluoroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611829
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 2611638) is [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c(O)c1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is TYPAKZWZMHAYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10-2-7-13(14(19)8-10)16(21)22-9-15(20)18-12-5-3-11(17)4-6-12/h2-8,19H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 364.20 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 2611638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).