[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate

C15H14BrNO6 — CID 2429730

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1OC
InChIInChI=1S/C15H14BrNO6/c1-20-10-4-3-9(7-12(10)21-2)17-14(18)8-22-15(19)11-5-6-13(16)23-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyYHJCSMNRODVJGP-UHFFFAOYSA-N
MW384.18 g/mol
LogP2.85
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2429730) has the molecular formula C15H14BrNO6 and a molecular weight of 384.18 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2429730
Molecular FormulaC15H14BrNO6
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1OC
InChIInChI=1S/C15H14BrNO6/c1-20-10-4-3-9(7-12(10)21-2)17-14(18)8-22-15(19)11-5-6-13(16)23-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyYHJCSMNRODVJGP-UHFFFAOYSA-N
XLogP2.85
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589480
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201621
2-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 2682877
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782633
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2589494
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
5-bromo-N-[3-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 46488415
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2434657
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2429730) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is YHJCSMNRODVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO6/c1-20-10-4-3-9(7-12(10)21-2)17-14(18)8-22-15(19)11-5-6-13(16)23-11/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 384.18 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2429730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).