methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate

C20H19Cl2NO5 — CID 55454739

IUPACmethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H19Cl2NO5/c1-26-19(25)11-16(13-4-2-3-5-14(13)21)23-18(24)10-12-8-15(22)20-17(9-12)27-6-7-28-20/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,23,24)
InChIKeyUYOBHTLJJCLMIR-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.73
Rot. Bonds6

About methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate

methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate (PubChem CID 55454739) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
PubChem CID55454739
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Namemethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H19Cl2NO5/c1-26-19(25)11-16(13-4-2-3-5-14(13)21)23-18(24)10-12-8-15(22)20-17(9-12)27-6-7-28-20/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,23,24)
InChIKeyUYOBHTLJJCLMIR-UHFFFAOYSA-N
XLogP3.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)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
methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate
CID 36511132
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439472
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 154750232
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate
CID 51336055
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate (CID 55454739) is methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1ccccc1Cl.
What is the InChIKey of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is UYOBHTLJJCLMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-26-19(25)11-16(13-4-2-3-5-14(13)21)23-18(24)10-12-8-15(22)20-17(9-12)27-6-7-28-20/h2-5,8-9,16H,6-7,10-11H2,1H3,(H,23,24).
What are the key properties of methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 424.28 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 55454739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).