[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C23H23NO5 — CID 7488852

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C23H23NO5/c1-15-19-7-3-4-8-21(19)29-22(15)23(27)28-14-20(26)18-11-9-17(10-12-18)6-5-13-24-16(2)25/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,24,25)
InChIKeyNSRZSVRKRXEGRO-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.85
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7488852) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7488852
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C23H23NO5/c1-15-19-7-3-4-8-21(19)29-22(15)23(27)28-14-20(26)18-11-9-17(10-12-18)6-5-13-24-16(2)25/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,24,25)
InChIKeyNSRZSVRKRXEGRO-UHFFFAOYSA-N
XLogP3.85
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 32763806
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8852194
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7488852) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NSRZSVRKRXEGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-15-19-7-3-4-8-21(19)29-22(15)23(27)28-14-20(26)18-11-9-17(10-12-18)6-5-13-24-16(2)25/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,24,25).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7488852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).