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

C21H18BrNO6 — CID 55779946

IUPACmethyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)cc1
InChIInChI=1S/C21H18BrNO6/c1-26-20(24)13-28-16-7-5-15(6-8-16)23-21(25)19-10-9-18(29-19)12-27-17-4-2-3-14(22)11-17/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyNKCXKXVHSOXNSX-UHFFFAOYSA-N
MW460.28 g/mol
LogP4.43
Rot. Bonds8

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

methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate (PubChem CID 55779946) has the molecular formula C21H18BrNO6 and a molecular weight of 460.28 g/mol. Its IUPAC name is methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
PubChem CID55779946
Molecular FormulaC21H18BrNO6
Molecular Weight460.28 g/mol
Exact Mass459.03
IUPAC Namemethyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)cc1
InChIInChI=1S/C21H18BrNO6/c1-26-20(24)13-28-16-7-5-15(6-8-16)23-21(25)19-10-9-18(29-19)12-27-17-4-2-3-14(22)11-17/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyNKCXKXVHSOXNSX-UHFFFAOYSA-N
XLogP4.43
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylphenoxy]acetate
CID 55917271
5-[(3-bromophenoxy)methyl]-N-(1-methylpyrazol-4-yl)furan-2-carboxamide
CID 60508098
N-(3-acetylphenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 53054149
5-[(3-bromophenoxy)methyl]-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]furan-2-carboxamide
CID 55775124
5-[(4-fluorophenoxy)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 27228908
N-(3-methylphenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 7464174
5-[(4-methylphenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 7454734
5-[(3,4-dimethylphenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 19450839
5-[(3-bromophenoxy)methyl]-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]furan-2-carboxamide
CID 55778152
5-[(4-fluorophenoxy)methyl]-N-[4-[(2-methoxyacetyl)amino]phenyl]furan-2-carboxamide
CID 46666068
N-(4-acetamidophenyl)-5-[(4-acetylphenoxy)methyl]furan-2-carboxamide
CID 19455187
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 26774462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate (CID 55779946) is methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)cc1.
What is the InChIKey of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate?
The InChIKey is NKCXKXVHSOXNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO6/c1-26-20(24)13-28-16-7-5-15(6-8-16)23-21(25)19-10-9-18(29-19)12-27-17-4-2-3-14(22)11-17/h2-11H,12-13H2,1H3,(H,23,25).
What are the key properties of methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate?
methyl 2-[4-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]amino]phenoxy]acetate has a molecular weight of 460.28 g/mol, XLogP of 4.43, 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]phenoxy]acetate is sourced from PubChem (CID 55779946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).