methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate

C20H22BrNO5 — CID 56542395

IUPACmethyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO5/c1-20(19(23)24-2,13-27-15-6-4-3-5-7-15)22-12-14-10-17-18(11-16(14)21)26-9-8-25-17/h3-7,10-11,22H,8-9,12-13H2,1-2H3
InChIKeyPPEMKGMHLWJIAX-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.32
Rot. Bonds7

About methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate

methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate (PubChem CID 56542395) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate
PubChem CID56542395
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Namemethyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO5/c1-20(19(23)24-2,13-27-15-6-4-3-5-7-15)22-12-14-10-17-18(11-16(14)21)26-9-8-25-17/h3-7,10-11,22H,8-9,12-13H2,1-2H3
InChIKeyPPEMKGMHLWJIAX-UHFFFAOYSA-N
XLogP3.32
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate?
The IUPAC name of methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate (CID 56542395) is methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate.
What is the SMILES notation for methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate?
The canonical SMILES for methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate is COC(=O)C(C)(COc1ccccc1)NCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate?
The InChIKey is PPEMKGMHLWJIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-20(19(23)24-2,13-27-15-6-4-3-5-7-15)22-12-14-10-17-18(11-16(14)21)26-9-8-25-17/h3-7,10-11,22H,8-9,12-13H2,1-2H3.
What are the key properties of methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate?
methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate has a molecular weight of 436.30 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methyl-3-phenoxypropanoate is sourced from PubChem (CID 56542395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).