2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one

C17H21ClN2O2 — CID 7095289

IUPAC2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
SMILESCCCCCC/N=C(\C)C1N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H21ClN2O2/c1-3-4-5-6-11-19-12(2)15-17(21)22-16(20-15)13-7-9-14(18)10-8-13/h7-10,15H,3-6,11H2,1-2H3/b19-12+
InChIKeyRXIGSTKXWRDTLM-XDHOZWIPSA-N
MW320.82 g/mol
LogP4.05
Rot. Bonds7

About 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one

2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one (PubChem CID 7095289) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
PubChem CID7095289
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
SMILESCCCCCC/N=C(\C)C1N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C17H21ClN2O2/c1-3-4-5-6-11-19-12(2)15-17(21)22-16(20-15)13-7-9-14(18)10-8-13/h7-10,15H,3-6,11H2,1-2H3/b19-12+
InChIKeyRXIGSTKXWRDTLM-XDHOZWIPSA-N
XLogP4.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one (CID 7095289) is 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one is CCCCCC/N=C(\C)C1N=C(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
The InChIKey is RXIGSTKXWRDTLM-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-3-4-5-6-11-19-12(2)15-17(21)22-16(20-15)13-7-9-14(18)10-8-13/h7-10,15H,3-6,11H2,1-2H3/b19-12+.
What are the key properties of 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one has a molecular weight of 320.82 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 7095289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).