[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C24H25NO6 — CID 18229780

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2oc3ccc(OCC)cc3c2C)cc1
InChIInChI=1S/C24H25NO6/c1-4-6-22(27)25-17-9-7-16(8-10-17)20(26)14-30-24(28)23-15(3)19-13-18(29-5-2)11-12-21(19)31-23/h7-13H,4-6,14H2,1-3H3,(H,25,27)
InChIKeyBLYJMIZHKJABAP-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.92
Rot. Bonds9

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 18229780) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID18229780
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2oc3ccc(OCC)cc3c2C)cc1
InChIInChI=1S/C24H25NO6/c1-4-6-22(27)25-17-9-7-16(8-10-17)20(26)14-30-24(28)23-15(3)19-13-18(29-5-2)11-12-21(19)31-23/h7-13H,4-6,14H2,1-3H3,(H,25,27)
InChIKeyBLYJMIZHKJABAP-UHFFFAOYSA-N
XLogP4.92
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2640021
N-(4-acetamidophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8701405
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
N-(4-chlorophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 9073189
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 18287307
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-(4-acetylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554531
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399756
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 40854630

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 18229780) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2oc3ccc(OCC)cc3c2C)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BLYJMIZHKJABAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-4-6-22(27)25-17-9-7-16(8-10-17)20(26)14-30-24(28)23-15(3)19-13-18(29-5-2)11-12-21(19)31-23/h7-13H,4-6,14H2,1-3H3,(H,25,27).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18229780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).