[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

C21H22BrNO7 — CID 35862454

IUPAC[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H22BrNO7/c1-4-9-29-19-16(22)10-14(11-17(19)28-3)21(26)30-12-18(24)23-20(25)13-5-7-15(27-2)8-6-13/h5-8,10-11H,4,9,12H2,1-3H3,(H,23,24,25)
InChIKeyHGXLQKCLDJUKMV-UHFFFAOYSA-N
MW480.31 g/mol
LogP3.37
Rot. Bonds9

About [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 35862454) has the molecular formula C21H22BrNO7 and a molecular weight of 480.31 g/mol. Its IUPAC name is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID35862454
Molecular FormulaC21H22BrNO7
Molecular Weight480.31 g/mol
Exact Mass479.06
IUPAC Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H22BrNO7/c1-4-9-29-19-16(22)10-14(11-17(19)28-3)21(26)30-12-18(24)23-20(25)13-5-7-15(27-2)8-6-13/h5-8,10-11H,4,9,12H2,1-3H3,(H,23,24,25)
InChIKeyHGXLQKCLDJUKMV-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate with MolForge

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774320
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774326
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
(2-benzamido-2-oxoethyl) 3-methoxy-4-propoxybenzoate
CID 2600245
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 29183723
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 18777292
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate
CID 42969317

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 35862454) is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)c2ccc(OC)cc2)cc1OC.
What is the InChIKey of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is HGXLQKCLDJUKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO7/c1-4-9-29-19-16(22)10-14(11-17(19)28-3)21(26)30-12-18(24)23-20(25)13-5-7-15(27-2)8-6-13/h5-8,10-11H,4,9,12H2,1-3H3,(H,23,24,25).
What are the key properties of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 480.31 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 35862454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).