N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide

C24H25BrN2O4 — CID 58613173

IUPACN-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide
SMILESCC(=O)C(=O)N(CCCCC1(C(C)=O)COC(c2ccccc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C24H25BrN2O4/c1-17(28)23(30)27(21-12-10-20(25)11-13-21)15-7-6-14-24(18(2)29)16-31-22(26-24)19-8-4-3-5-9-19/h3-5,8-13H,6-7,14-16H2,1-2H3
InChIKeyXPKAPIRWCXXAHF-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.35
Rot. Bonds9

About N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide

N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide (PubChem CID 58613173) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide.

Molecular Properties

Compound NameN-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide
PubChem CID58613173
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC NameN-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide
SMILESCC(=O)C(=O)N(CCCCC1(C(C)=O)COC(c2ccccc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C24H25BrN2O4/c1-17(28)23(30)27(21-12-10-20(25)11-13-21)15-7-6-14-24(18(2)29)16-31-22(26-24)19-8-4-3-5-9-19/h3-5,8-13H,6-7,14-16H2,1-2H3
InChIKeyXPKAPIRWCXXAHF-UHFFFAOYSA-N
XLogP4.35
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide?
The IUPAC name of N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide (CID 58613173) is N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide.
What is the SMILES notation for N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide?
The canonical SMILES for N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide is CC(=O)C(=O)N(CCCCC1(C(C)=O)COC(c2ccccc2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide?
The InChIKey is XPKAPIRWCXXAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c1-17(28)23(30)27(21-12-10-20(25)11-13-21)15-7-6-14-24(18(2)29)16-31-22(26-24)19-8-4-3-5-9-19/h3-5,8-13H,6-7,14-16H2,1-2H3.
What are the key properties of N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide?
N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide has a molecular weight of 485.38 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide is sourced from PubChem (CID 58613173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).