ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate

C19H15NO6 — CID 3236920

IUPACethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO6/c1-2-23-19(22)17-16(12-5-3-4-6-13(12)26-17)20-18(21)11-7-8-14-15(9-11)25-10-24-14/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyPXEKJZIHLYTGRI-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.59
Rot. Bonds4

About ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate

ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate (PubChem CID 3236920) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
PubChem CID3236920
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO6/c1-2-23-19(22)17-16(12-5-3-4-6-13(12)26-17)20-18(21)11-7-8-14-15(9-11)25-10-24-14/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyPXEKJZIHLYTGRI-UHFFFAOYSA-N
XLogP3.59
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzofuran-2-carboxylate
CID 23884551
ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 5165811
ethyl 3-[(3-fluorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 4569687
N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-1,3-benzodioxole-5-carboxamide
CID 20925850
ethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117039
ethyl 3-[(4-butoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 16814955
N-[2-(1,3-benzodioxole-5-carbonyl)-1-benzofuran-3-yl]-2-(4-ethylphenoxy)acetamide
CID 23473308
N'-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3-benzodioxole-5-carbohydrazide
CID 17479827
ethyl 3-[(2,4-dichlorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117042
ethyl 3-[(5-chloro-2-methoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117043
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
ethyl 3-[(2,2-diphenylacetyl)amino]-1-benzofuran-2-carboxylate
CID 4642144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate (CID 3236920) is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate?
The InChIKey is PXEKJZIHLYTGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-2-23-19(22)17-16(12-5-3-4-6-13(12)26-17)20-18(21)11-7-8-14-15(9-11)25-10-24-14/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate?
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3236920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).