[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C17H16BrNO5 — CID 2530910

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2Br)cc1
InChIInChI=1S/C17H16BrNO5/c1-22-12-5-3-11(4-6-12)19-16(20)10-24-17(21)14-9-13(23-2)7-8-15(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeySFSLLHSLIVMABM-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.26
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530910) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530910
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2Br)cc1
InChIInChI=1S/C17H16BrNO5/c1-22-12-5-3-11(4-6-12)19-16(20)10-24-17(21)14-9-13(23-2)7-8-15(14)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeySFSLLHSLIVMABM-UHFFFAOYSA-N
XLogP3.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 42236291

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530910) is [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2Br)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is SFSLLHSLIVMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-22-12-5-3-11(4-6-12)19-16(20)10-24-17(21)14-9-13(23-2)7-8-15(14)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 394.22 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).