[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C18H16BrNO5 — CID 2530706

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1
InChIInChI=1S/C18H16BrNO5/c1-11(21)13-5-3-4-6-16(13)20-17(22)10-25-18(23)14-9-12(24-2)7-8-15(14)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyLNFPQIAENDPXGM-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.46
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530706) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530706
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1
InChIInChI=1S/C18H16BrNO5/c1-11(21)13-5-3-4-6-16(13)20-17(22)10-25-18(23)14-9-12(24-2)7-8-15(14)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyLNFPQIAENDPXGM-UHFFFAOYSA-N
XLogP3.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate
CID 18197037
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 42236291
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35966583
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530706) is [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is LNFPQIAENDPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-11(21)13-5-3-4-6-16(13)20-17(22)10-25-18(23)14-9-12(24-2)7-8-15(14)19/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 406.23 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).