ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate

C36H28N2O9 — CID 5165811

IUPACethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3c(C(=O)OCC)oc4ccccc34)cc2)cc1
InChIInChI=1S/C36H28N2O9/c1-3-43-35(41)31-29(25-9-5-7-11-27(25)46-31)37-33(39)21-13-17-23(18-14-21)45-24-19-15-22(16-20-24)34(40)38-30-26-10-6-8-12-28(26)47-32(30)36(42)44-4-2/h5-20H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYJAFHQYDNMIACW-UHFFFAOYSA-N
MW632.63 g/mol
LogP7.83
Rot. Bonds10

About ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate

ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 5165811) has the molecular formula C36H28N2O9 and a molecular weight of 632.63 g/mol. Its IUPAC name is ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
PubChem CID5165811
Molecular FormulaC36H28N2O9
Molecular Weight632.63 g/mol
Exact Mass632.18
IUPAC Nameethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3c(C(=O)OCC)oc4ccccc34)cc2)cc1
InChIInChI=1S/C36H28N2O9/c1-3-43-35(41)31-29(25-9-5-7-11-27(25)46-31)37-33(39)21-13-17-23(18-14-21)45-24-19-15-22(16-20-24)34(40)38-30-26-10-6-8-12-28(26)47-32(30)36(42)44-4-2/h5-20H,3-4H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyYJAFHQYDNMIACW-UHFFFAOYSA-N
XLogP7.83
TPSA146.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(4-butoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 16814955
ethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117039
ethyl 3-[(3-fluorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 4569687
ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzofuran-2-carboxylate
CID 23884551
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
CID 3236920
3-[(4-ethoxybenzoyl)amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 20875380
ethyl 3-[(2,2-diphenylacetyl)amino]-1-benzofuran-2-carboxylate
CID 4642144
ethyl 3-[[4-[furan-2-ylmethyl(methyl)sulfamoyl]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 43947524
ethyl 3-[(2,4-dichlorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117042
ethyl 3-[(4-methylbenzoyl)amino]furo[2,3-b]pyridine-2-carboxylate
CID 21354016
3-benzamido-N-(4-ethoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875337
ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
CID 42427921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate (CID 5165811) is ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3c(C(=O)OCC)oc4ccccc34)cc2)cc1.
What is the InChIKey of ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is YJAFHQYDNMIACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O9/c1-3-43-35(41)31-29(25-9-5-7-11-27(25)46-31)37-33(39)21-13-17-23(18-14-21)45-24-19-15-22(16-20-24)34(40)38-30-26-10-6-8-12-28(26)47-32(30)36(42)44-4-2/h5-20H,3-4H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 632.63 g/mol, XLogP of 7.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 5165811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).