[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C28H34N2O8 — CID 4832648

IUPAC[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)oc2ccccc12
InChIInChI=1S/C28H34N2O8/c1-4-33-17-20-19-9-7-8-10-23(19)38-27(20)28(32)37-18-26(31)29-21-15-25(36-6-3)22(16-24(21)35-5-2)30-11-13-34-14-12-30/h7-10,15-16H,4-6,11-14,17-18H2,1-3H3,(H,29,31)
InChIKeyZTNHDLUEBQSXEP-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.40
Rot. Bonds12

About [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 4832648) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID4832648
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)oc2ccccc12
InChIInChI=1S/C28H34N2O8/c1-4-33-17-20-19-9-7-8-10-23(19)38-27(20)28(32)37-18-26(31)29-21-15-25(36-6-3)22(16-24(21)35-5-2)30-11-13-34-14-12-30/h7-10,15-16H,4-6,11-14,17-18H2,1-3H3,(H,29,31)
InChIKeyZTNHDLUEBQSXEP-UHFFFAOYSA-N
XLogP4.40
TPSA108.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506271
2-O-[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506026
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 2469347
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 16539860
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520042
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 4800357
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5205495
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4854269
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 4832648) is [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)oc2ccccc12.
What is the InChIKey of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is ZTNHDLUEBQSXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-4-33-17-20-19-9-7-8-10-23(19)38-27(20)28(32)37-18-26(31)29-21-15-25(36-6-3)22(16-24(21)35-5-2)30-11-13-34-14-12-30/h7-10,15-16H,4-6,11-14,17-18H2,1-3H3,(H,29,31).
What are the key properties of [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4832648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).