[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate

C28H29NO4 — CID 46817553

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29NO4/c1-21(30)29-18-8-9-22-14-16-25(17-15-22)27(31)20-33-28(32)19-26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-17,26H,8-9,18-20H2,1H3,(H,29,30)
InChIKeySAKJXUKFZXSMLS-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.70
Rot. Bonds11

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

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 46817553) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID46817553
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H29NO4/c1-21(30)29-18-8-9-22-14-16-25(17-15-22)27(31)20-33-28(32)19-26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-17,26H,8-9,18-20H2,1H3,(H,29,30)
InChIKeySAKJXUKFZXSMLS-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylpropanoate
CID 7627427
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7489309
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 43030429
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920
[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-phenylthiophene-2-carboxylate
CID 30995237
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 30824444
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7488852
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate (CID 46817553) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is SAKJXUKFZXSMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-21(30)29-18-8-9-22-14-16-25(17-15-22)27(31)20-33-28(32)19-26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-17,26H,8-9,18-20H2,1H3,(H,29,30).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 443.54 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 46817553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).