[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C21H22BrNO7 — CID 55424458

IUPAC[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C21H22BrNO7/c1-27-16-10-14(11-17(28-2)19(16)22)20(25)30-12-18(24)23-15(21(26)29-3)9-13-7-5-4-6-8-13/h4-8,10-11,15H,9,12H2,1-3H3,(H,23,24)
InChIKeyVNWNSMOVKQVCEP-UHFFFAOYSA-N
MW480.31 g/mol
LogP2.52
Rot. Bonds9

About [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 55424458) has the molecular formula C21H22BrNO7 and a molecular weight of 480.31 g/mol. Its IUPAC name is [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID55424458
Molecular FormulaC21H22BrNO7
Molecular Weight480.31 g/mol
Exact Mass479.06
IUPAC Name[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C21H22BrNO7/c1-27-16-10-14(11-17(28-2)19(16)22)20(25)30-12-18(24)23-15(21(26)29-3)9-13-7-5-4-6-8-13/h4-8,10-11,15H,9,12H2,1-3H3,(H,23,24)
InChIKeyVNWNSMOVKQVCEP-UHFFFAOYSA-N
XLogP2.52
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 55397267
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46607077
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197641
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644482
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 55424458) is [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is COC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cc(OC)c(Br)c(OC)c1.
What is the InChIKey of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is VNWNSMOVKQVCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO7/c1-27-16-10-14(11-17(28-2)19(16)22)20(25)30-12-18(24)23-15(21(26)29-3)9-13-7-5-4-6-8-13/h4-8,10-11,15H,9,12H2,1-3H3,(H,23,24).
What are the key properties of [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 480.31 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 55424458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).