[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C20H20BrNO5 — CID 32745372

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C20H20BrNO5/c1-13(23)22-10-2-3-14-4-6-15(7-5-14)19(25)12-27-20(26)17-11-16(21)8-9-18(17)24/h4-9,11,24H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyVKAUBGIGMPGCRW-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.26
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 32745372) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID32745372
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C20H20BrNO5/c1-13(23)22-10-2-3-14-4-6-15(7-5-14)19(25)12-27-20(26)17-11-16(21)8-9-18(17)24/h4-9,11,24H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyVKAUBGIGMPGCRW-UHFFFAOYSA-N
XLogP3.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.26
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] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[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] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30765095
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 32745372) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(Br)ccc2O)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is VKAUBGIGMPGCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-13(23)22-10-2-3-14-4-6-15(7-5-14)19(25)12-27-20(26)17-11-16(21)8-9-18(17)24/h4-9,11,24H,2-3,10,12H2,1H3,(H,22,23).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 434.29 g/mol, XLogP of 3.26, 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] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 32745372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).