methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate

C17H16BrNO6 — CID 2527720

IUPACmethyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CNC(=O)c2ccc(Br)cc2)oc1C
InChIInChI=1S/C17H16BrNO6/c1-10-14(17(22)23-2)7-13(25-10)9-24-15(20)8-19-16(21)11-3-5-12(18)6-4-11/h3-7H,8-9H2,1-2H3,(H,19,21)
InChIKeyOXXHMWQVNFCSLW-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.61
Rot. Bonds6

About methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 2527720) has the molecular formula C17H16BrNO6 and a molecular weight of 410.22 g/mol. Its IUPAC name is methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID2527720
Molecular FormulaC17H16BrNO6
Molecular Weight410.22 g/mol
Exact Mass409.02
IUPAC Namemethyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CNC(=O)c2ccc(Br)cc2)oc1C
InChIInChI=1S/C17H16BrNO6/c1-10-14(17(22)23-2)7-13(25-10)9-24-15(20)8-19-16(21)11-3-5-12(18)6-4-11/h3-7H,8-9H2,1-2H3,(H,19,21)
InChIKeyOXXHMWQVNFCSLW-UHFFFAOYSA-N
XLogP2.61
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate (CID 2527720) is methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)CNC(=O)c2ccc(Br)cc2)oc1C.
What is the InChIKey of methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is OXXHMWQVNFCSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6/c1-10-14(17(22)23-2)7-13(25-10)9-24-15(20)8-19-16(21)11-3-5-12(18)6-4-11/h3-7H,8-9H2,1-2H3,(H,19,21).
What are the key properties of methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 410.22 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 2527720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).