5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine

C27H32N2O2 — CID 172953558

IUPAC5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
SMILESCCCCC#C/C(=N\O)c1ccccc1.CCCCc1onc(-c2ccccc2)c1C
InChIInChI=1S/C14H17NO.C13H15NO/c1-3-4-10-13-11(2)14(15-16-13)12-8-6-5-7-9-12;1-2-3-4-8-11-13(14-15)12-9-6-5-7-10-12/h5-9H,3-4,10H2,1-2H3;5-7,9-10,15H,2-4H2,1H3/b;14-13+
InChIKeyNAHMIMAVZDDUPG-SLTJUJPSSA-N
MW416.57 g/mol
LogP7.05
Rot. Bonds7

About 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine

5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine (PubChem CID 172953558) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine.

Molecular Properties

Compound Name5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
PubChem CID172953558
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
SMILESCCCCC#C/C(=N\O)c1ccccc1.CCCCc1onc(-c2ccccc2)c1C
InChIInChI=1S/C14H17NO.C13H15NO/c1-3-4-10-13-11(2)14(15-16-13)12-8-6-5-7-9-12;1-2-3-4-8-11-13(14-15)12-9-6-5-7-10-12/h5-9H,3-4,10H2,1-2H3;5-7,9-10,15H,2-4H2,1H3/b;14-13+
InChIKeyNAHMIMAVZDDUPG-SLTJUJPSSA-N
XLogP7.05
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
CID 118955028
oct-1-en-3-yn-2-ylbenzene
CID 86242377
N-tert-butyl-1-phenylpentadec-2-yn-1-imine
CID 71659442
3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
CID 15326872
5-butyl-3-phenyl-4-thiophen-2-yl-1,2-oxazole
CID 135031963
5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole
CID 140707787
5-butyl-2-methyl-4-phenyl-1,3-oxazole
CID 58626593
5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole
CID 135031959
N-hept-2-ynylbenzamide
CID 102291976
4-butyl-3-phenyl-1,2-oxazole
CID 20616768
methyl 5-phenacyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 59608754
(E)-3-methyl-2-phenyl-4-trimethylsilyldec-3-en-5-yn-2-ol
CID 11957885

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine?
The IUPAC name of 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine (CID 172953558) is 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine.
What is the SMILES notation for 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine?
The canonical SMILES for 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine is CCCCC#C/C(=N\O)c1ccccc1.CCCCc1onc(-c2ccccc2)c1C.
What is the InChIKey of 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine?
The InChIKey is NAHMIMAVZDDUPG-SLTJUJPSSA-N. The full InChI is InChI=1S/C14H17NO.C13H15NO/c1-3-4-10-13-11(2)14(15-16-13)12-8-6-5-7-9-12;1-2-3-4-8-11-13(14-15)12-9-6-5-7-10-12/h5-9H,3-4,10H2,1-2H3;5-7,9-10,15H,2-4H2,1H3/b;14-13+.
What are the key properties of 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine?
5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine has a molecular weight of 416.57 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine is sourced from PubChem (CID 172953558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).