methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate

C21H24BrNO6 — CID 58288526

IUPACmethyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
SMILESCCN(Cc1cc(Br)ccc1Oc1cc(CC(=O)OC)ccc1OC)C(=O)OC
InChIInChI=1S/C21H24BrNO6/c1-5-23(21(25)28-4)13-15-12-16(22)7-9-17(15)29-19-10-14(11-20(24)27-3)6-8-18(19)26-2/h6-10,12H,5,11,13H2,1-4H3
InChIKeyWERUNSXHXZARRH-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.55
Rot. Bonds8

About methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate

methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate (PubChem CID 58288526) has the molecular formula C21H24BrNO6 and a molecular weight of 466.33 g/mol. Its IUPAC name is methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
PubChem CID58288526
Molecular FormulaC21H24BrNO6
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Namemethyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
SMILESCCN(Cc1cc(Br)ccc1Oc1cc(CC(=O)OC)ccc1OC)C(=O)OC
InChIInChI=1S/C21H24BrNO6/c1-5-23(21(25)28-4)13-15-12-16(22)7-9-17(15)29-19-10-14(11-20(24)27-3)6-8-18(19)26-2/h6-10,12H,5,11,13H2,1-4H3
InChIKeyWERUNSXHXZARRH-UHFFFAOYSA-N
XLogP4.55
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate with MolForge

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Related Compounds

methyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]-ethylamino]acetate
CID 61383632
methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
CID 55400234
ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate
CID 58149020
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222
2-(4-bromo-2-fluorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 28546890
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288521
methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate
CID 58237490
N-[(4-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 9416450
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate (CID 58288526) is methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate is CCN(Cc1cc(Br)ccc1Oc1cc(CC(=O)OC)ccc1OC)C(=O)OC.
What is the InChIKey of methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
The InChIKey is WERUNSXHXZARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO6/c1-5-23(21(25)28-4)13-15-12-16(22)7-9-17(15)29-19-10-14(11-20(24)27-3)6-8-18(19)26-2/h6-10,12H,5,11,13H2,1-4H3.
What are the key properties of methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate?
methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate has a molecular weight of 466.33 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58288526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).