methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

C22H24BrNO7 — CID 55440520

IUPACmethyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24BrNO7/c1-27-17-5-4-13(8-18(17)28-2)16(12-22(26)29-3)24-21(25)10-14-9-19-20(11-15(14)23)31-7-6-30-19/h4-5,8-9,11,16H,6-7,10,12H2,1-3H3,(H,24,25)
InChIKeyGQUXWFPJYQNPHI-UHFFFAOYSA-N
MW494.34 g/mol
LogP3.20
Rot. Bonds8

About methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 55440520) has the molecular formula C22H24BrNO7 and a molecular weight of 494.34 g/mol. Its IUPAC name is methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID55440520
Molecular FormulaC22H24BrNO7
Molecular Weight494.34 g/mol
Exact Mass493.07
IUPAC Namemethyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24BrNO7/c1-27-17-5-4-13(8-18(17)28-2)16(12-22(26)29-3)24-21(25)10-14-9-19-20(11-15(14)23)31-7-6-30-19/h4-5,8-9,11,16H,6-7,10,12H2,1-3H3,(H,24,25)
InChIKeyGQUXWFPJYQNPHI-UHFFFAOYSA-N
XLogP3.20
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55440663
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55388733
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 40855593
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637103
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 17439389
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
CID 55440558

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (CID 55440520) is methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is GQUXWFPJYQNPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO7/c1-27-17-5-4-13(8-18(17)28-2)16(12-22(26)29-3)24-21(25)10-14-9-19-20(11-15(14)23)31-7-6-30-19/h4-5,8-9,11,16H,6-7,10,12H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 494.34 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55440520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).