[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C20H23NO5 — CID 32755600

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C20H23NO5/c1-13-11-18(14(2)26-13)20(24)25-12-19(23)17-8-6-16(7-9-17)5-4-10-21-15(3)22/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,22)
InChIKeyPBQKSYNVPGCLIB-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.00
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 32755600) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID32755600
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C20H23NO5/c1-13-11-18(14(2)26-13)20(24)25-12-19(23)17-8-6-16(7-9-17)5-4-10-21-15(3)22/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,22)
InChIKeyPBQKSYNVPGCLIB-UHFFFAOYSA-N
XLogP3.00
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.00
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-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9460448
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584947
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30765095
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7488852
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 32755600) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is PBQKSYNVPGCLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13-11-18(14(2)26-13)20(24)25-12-19(23)17-8-6-16(7-9-17)5-4-10-21-15(3)22/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,22).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.00, 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] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 32755600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).