ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate

C20H22BrNO8 — CID 108763545

IUPACethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)oc(C)c1C(C)=O
InChIInChI=1S/C20H22BrNO8/c1-7-29-20(25)14-13(9(2)23)10(3)30-19(14)22-18(24)11-8-12(26-4)16(27-5)17(28-6)15(11)21/h8H,7H2,1-6H3,(H,22,24)
InChIKeyLLKPSZCHAWSDKO-UHFFFAOYSA-N
MW484.30 g/mol
LogP4.01
Rot. Bonds8

About ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate (PubChem CID 108763545) has the molecular formula C20H22BrNO8 and a molecular weight of 484.30 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate
PubChem CID108763545
Molecular FormulaC20H22BrNO8
Molecular Weight484.30 g/mol
Exact Mass483.05
IUPAC Nameethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)oc(C)c1C(C)=O
InChIInChI=1S/C20H22BrNO8/c1-7-29-20(25)14-13(9(2)23)10(3)30-19(14)22-18(24)11-8-12(26-4)16(27-5)17(28-6)15(11)21/h8H,7H2,1-6H3,(H,22,24)
InChIKeyLLKPSZCHAWSDKO-UHFFFAOYSA-N
XLogP4.01
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxamide
CID 108763257
diethyl 2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]furan-3,4-dicarboxylate
CID 108762104
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
diethyl 2-[(2,6-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762112
diethyl 2-[(3,4-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762099
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761505
2-bromo-N-(3,5-dimethylphenyl)-3,4,5-trimethoxybenzamide
CID 19171551
2-bromo-N-(4-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 19171553
ethyl 4-acetyl-2-(2-bromopropanoylamino)-5-methylfuran-3-carboxylate
CID 108763504
ethyl 4-acetyl-2-[(3-fluorobenzoyl)amino]-5-methylfuran-3-carboxylate
CID 108740989
ethyl 4-acetyl-2-[[2-(2-bromo-4-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 55393570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate (CID 108763545) is ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate?
The InChIKey is LLKPSZCHAWSDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO8/c1-7-29-20(25)14-13(9(2)23)10(3)30-19(14)22-18(24)11-8-12(26-4)16(27-5)17(28-6)15(11)21/h8H,7H2,1-6H3,(H,22,24).
What are the key properties of ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate has a molecular weight of 484.30 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108763545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).