[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate

C20H20BrNO6 — CID 55424346

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1Br
InChIInChI=1S/C20H20BrNO6/c1-11(23)13-6-5-7-15(8-13)22-19(24)12(2)28-20(25)14-9-16(26-3)18(21)17(10-14)27-4/h5-10,12H,1-4H3,(H,22,24)
InChIKeyPVNQPAGNQLFNLR-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.85
Rot. Bonds7

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 55424346) has the molecular formula C20H20BrNO6 and a molecular weight of 450.29 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID55424346
Molecular FormulaC20H20BrNO6
Molecular Weight450.29 g/mol
Exact Mass449.05
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1Br
InChIInChI=1S/C20H20BrNO6/c1-11(23)13-6-5-7-15(8-13)22-19(24)12(2)28-20(25)14-9-16(26-3)18(21)17(10-14)27-4/h5-10,12H,1-4H3,(H,22,24)
InChIKeyPVNQPAGNQLFNLR-UHFFFAOYSA-N
XLogP3.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42968015
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2524179
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate (CID 55424346) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1Br.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is PVNQPAGNQLFNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO6/c1-11(23)13-6-5-7-15(8-13)22-19(24)12(2)28-20(25)14-9-16(26-3)18(21)17(10-14)27-4/h5-10,12H,1-4H3,(H,22,24).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 450.29 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 55424346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).