[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate

C20H21NO5 — CID 7626635

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C20H21NO5/c1-14(22)21-11-3-4-15-7-9-16(10-8-15)19(24)13-26-20(25)17-5-2-6-18(23)12-17/h2,5-10,12,23H,3-4,11,13H2,1H3,(H,21,22)
InChIKeyBLMMRNOXQWRCFG-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.50
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 7626635) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID7626635
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C20H21NO5/c1-14(22)21-11-3-4-15-7-9-16(10-8-15)19(24)13-26-20(25)17-5-2-6-18(23)12-17/h2,5-10,12,23H,3-4,11,13H2,1H3,(H,21,22)
InChIKeyBLMMRNOXQWRCFG-UHFFFAOYSA-N
XLogP2.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
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] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
CID 46817553
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylthiophene-2-carboxylate
CID 30995237
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7488852

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate (CID 7626635) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cccc(O)c2)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is BLMMRNOXQWRCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(22)21-11-3-4-15-7-9-16(10-8-15)19(24)13-26-20(25)17-5-2-6-18(23)12-17/h2,5-10,12,23H,3-4,11,13H2,1H3,(H,21,22).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 355.39 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 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-hydroxybenzoate is sourced from PubChem (CID 7626635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).