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E3H

C27H26N2O6 — CID 134812727

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(5-acetyl-2-ethoxyphenyl)-5-(2-ethyl-5-methyl-3-oxo-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
SMILESCCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1
InChIInChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
InChIKeyHJDBFGUURXLNGK-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.55
Rot. Bonds8

About E3H

E3H (PubChem CID 134812727) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[3-(5-acetyl-2-ethoxyphenyl)-5-(2-ethyl-5-methyl-3-oxo-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameE3H
PubChem CID134812727
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC NameN-[3-(5-acetyl-2-ethoxyphenyl)-5-(2-ethyl-5-methyl-3-oxo-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
SMILESCCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1
InChIInChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
InChIKeyHJDBFGUURXLNGK-UHFFFAOYSA-N
XLogP5.55
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of E3H?
The IUPAC name of E3H (CID 134812727) is N-[3-(5-acetyl-2-ethoxyphenyl)-5-(2-ethyl-5-methyl-3-oxo-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for E3H?
The canonical SMILES for E3H is CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1.
What is the InChIKey of E3H?
The InChIKey is HJDBFGUURXLNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31).
What are the key properties of E3H?
E3H has a molecular weight of 474.51 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for E3H is sourced from PubChem (CID 134812727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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