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

C20H19BrClNO5 — CID 55440663

IUPACmethyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H19BrClNO5/c1-26-20(25)11-16(13-4-2-3-5-15(13)22)23-19(24)9-12-8-17-18(10-14(12)21)28-7-6-27-17/h2-5,8,10,16H,6-7,9,11H2,1H3,(H,23,24)
InChIKeyQALRHCHRWINBSJ-UHFFFAOYSA-N
MW468.73 g/mol
LogP3.84
Rot. Bonds6

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

methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate (PubChem CID 55440663) has the molecular formula C20H19BrClNO5 and a molecular weight of 468.73 g/mol. Its IUPAC name is methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
PubChem CID55440663
Molecular FormulaC20H19BrClNO5
Molecular Weight468.73 g/mol
Exact Mass467.01
IUPAC Namemethyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1ccccc1Cl
InChIInChI=1S/C20H19BrClNO5/c1-26-20(25)11-16(13-4-2-3-5-15(13)22)23-19(24)9-12-8-17-18(10-14(12)21)28-7-6-27-17/h2-5,8,10,16H,6-7,9,11H2,1H3,(H,23,24)
InChIKeyQALRHCHRWINBSJ-UHFFFAOYSA-N
XLogP3.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(6-bromo-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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55454739
methyl (3S)-3-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanoate
CID 36511132
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440520
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55388733
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chlorophenyl)acetamide
CID 55386498
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757793
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590005

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-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate (CID 55440663) is methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)Cc1cc2c(cc1Br)OCCO2)c1ccccc1Cl.
What is the InChIKey of methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is QALRHCHRWINBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO5/c1-26-20(25)11-16(13-4-2-3-5-15(13)22)23-19(24)9-12-8-17-18(10-14(12)21)28-7-6-27-17/h2-5,8,10,16H,6-7,9,11H2,1H3,(H,23,24).
What are the key properties of methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 468.73 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-chlorophenyl)propanoate is sourced from PubChem (CID 55440663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).