[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

C19H20BrNO5 — CID 46630134

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)cc1Br
InChIInChI=1S/C19H20BrNO5/c1-11-5-7-17(25-4)15(9-11)21-18(22)12(2)26-19(23)13-6-8-16(24-3)14(20)10-13/h5-10,12H,1-4H3,(H,21,22)
InChIKeyGGSKITACVLRRQH-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.96
Rot. Bonds6

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (PubChem CID 46630134) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
PubChem CID46630134
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)cc1Br
InChIInChI=1S/C19H20BrNO5/c1-11-5-7-17(25-4)15(9-11)21-18(22)12(2)26-19(23)13-6-8-16(24-3)14(20)10-13/h5-10,12H,1-4H3,(H,21,22)
InChIKeyGGSKITACVLRRQH-UHFFFAOYSA-N
XLogP3.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18092226
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
methyl 3-methoxy-4-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8729011
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (CID 46630134) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)cc1Br.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The InChIKey is GGSKITACVLRRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-11-5-7-17(25-4)15(9-11)21-18(22)12(2)26-19(23)13-6-8-16(24-3)14(20)10-13/h5-10,12H,1-4H3,(H,21,22).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate has a molecular weight of 422.28 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 46630134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).