3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one

C20H16Cl2N2O4 — CID 11235473

IUPAC3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one
SMILESCc1noc(CC(CC(=O)c2ccccc2)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H16Cl2N2O4/c1-12-20(24(26)27)19(28-23-12)10-14(16-8-7-15(21)11-17(16)22)9-18(25)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3
InChIKeyHLPNLHUGDGLAIW-UHFFFAOYSA-N
MW419.26 g/mol
LogP5.80
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one

3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one (PubChem CID 11235473) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one
PubChem CID11235473
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one
SMILESCc1noc(CC(CC(=O)c2ccccc2)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H16Cl2N2O4/c1-12-20(24(26)27)19(28-23-12)10-14(16-8-7-15(21)11-17(16)22)9-18(25)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3
InChIKeyHLPNLHUGDGLAIW-UHFFFAOYSA-N
XLogP5.80
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.26
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one (CID 11235473) is 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one is Cc1noc(CC(CC(=O)c2ccccc2)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one?
The InChIKey is HLPNLHUGDGLAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-12-20(24(26)27)19(28-23-12)10-14(16-8-7-15(21)11-17(16)22)9-18(25)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one?
3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one has a molecular weight of 419.26 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 11235473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).