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

C18H23ClN2O2 — CID 9496808

IUPAC2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
SMILESCCCCCCC/N=C(\C)C1N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C18H23ClN2O2/c1-3-4-5-6-7-12-20-13(2)16-18(22)23-17(21-16)14-8-10-15(19)11-9-14/h8-11,16H,3-7,12H2,1-2H3/b20-13+
InChIKeyIAHUYGAJBOWIIR-DEDYPNTBSA-N
MW334.85 g/mol
LogP4.44
Rot. Bonds8

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

2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one (PubChem CID 9496808) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
PubChem CID9496808
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
SMILESCCCCCCC/N=C(\C)C1N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C18H23ClN2O2/c1-3-4-5-6-7-12-20-13(2)16-18(22)23-17(21-16)14-8-10-15(19)11-9-14/h8-11,16H,3-7,12H2,1-2H3/b20-13+
InChIKeyIAHUYGAJBOWIIR-DEDYPNTBSA-N
XLogP4.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.44
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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Related Compounds

2-(4-chlorophenyl)-4-(N-hexyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one
CID 7095289
2-(4-chlorophenyl)-4-[C-methyl-N-[2-[(2S)-oxolan-2-yl]ethyl]carbonimidoyl]-4H-1,3-oxazol-5-one
CID 7466699
4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-chlorophenyl)-4H-1,3-oxazol-5-one
CID 7466705
2-(4-chlorophenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-4H-1,3-oxazol-5-one
CID 6974427
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111554879
ethane;2-(4-fluorophenyl)-4-(2,2,2-trifluoroacetyl)-4H-1,3-oxazol-5-one
CID 145385008
4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one
CID 14529607
3-(4-chlorophenyl)-5-undecyl-1H-4,1,2-benzoxadiazine-6,7-diol
CID 44518406
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19509334
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]nonanehydrazide
CID 2718859

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one (CID 9496808) is 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one is CCCCCCC/N=C(\C)C1N=C(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
The InChIKey is IAHUYGAJBOWIIR-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-3-4-5-6-7-12-20-13(2)16-18(22)23-17(21-16)14-8-10-15(19)11-9-14/h8-11,16H,3-7,12H2,1-2H3/b20-13+.
What are the key properties of 2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one?
2-(4-chlorophenyl)-4-(N-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one has a molecular weight of 334.85 g/mol, XLogP of 4.44, 8 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-heptyl-C-methylcarbonimidoyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 9496808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).