methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate

C22H20BrNO6 — CID 55917271

IUPACmethyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)c(C)c1
InChIInChI=1S/C22H20BrNO6/c1-14-10-17(29-13-21(25)27-2)6-8-19(14)24-22(26)20-9-7-18(30-20)12-28-16-5-3-4-15(23)11-16/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyPOTWVZIQCXTUHW-UHFFFAOYSA-N
MW474.31 g/mol
LogP4.73
Rot. Bonds8

About methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate

methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate (PubChem CID 55917271) has the molecular formula C22H20BrNO6 and a molecular weight of 474.31 g/mol. Its IUPAC name is methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate
PubChem CID55917271
Molecular FormulaC22H20BrNO6
Molecular Weight474.31 g/mol
Exact Mass473.05
IUPAC Namemethyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)c(C)c1
InChIInChI=1S/C22H20BrNO6/c1-14-10-17(29-13-21(25)27-2)6-8-19(14)24-22(26)20-9-7-18(30-20)12-28-16-5-3-4-15(23)11-16/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyPOTWVZIQCXTUHW-UHFFFAOYSA-N
XLogP4.73
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
CID 55779946
methyl 2-[4-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate
CID 55917140
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916233
5-[(3-bromophenoxy)methyl]-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]furan-2-carboxamide
CID 55778152
5-[(4-bromophenoxy)methyl]-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 19413541
5-[(2-bromophenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19450342
N-(4-bromo-2-fluorophenyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19413479
5-[(3,4-dimethylphenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 19450839
5-[(4-tert-butylphenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19452486
5-[(3-bromophenoxy)methyl]-N-(1-methylpyrazol-4-yl)furan-2-carboxamide
CID 60508098
N-(2,6-dimethylphenyl)-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19465597
5-[(3-bromophenoxy)methyl]-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]furan-2-carboxamide
CID 55775124

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate (CID 55917271) is methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)c(C)c1.
What is the InChIKey of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate?
The InChIKey is POTWVZIQCXTUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO6/c1-14-10-17(29-13-21(25)27-2)6-8-19(14)24-22(26)20-9-7-18(30-20)12-28-16-5-3-4-15(23)11-16/h3-11H,12-13H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate?
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate has a molecular weight of 474.31 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate is sourced from PubChem (CID 55917271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).