4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium

C35H43N3O4 — CID 157133331

IUPAC4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium
SMILESCC(C)(C)CC(C)(C)CC(C)(C)[NH3+].O=C1ON=C(c2ccccc2)/C1=C/C=C/C=C/c1c(-c2ccccc2)noc1[O-]
InChIInChI=1S/C23H16N2O4.C12H27N/c26-22-18(20(24-28-22)16-10-4-1-5-11-16)14-8-3-9-15-19-21(25-29-23(19)27)17-12-6-2-7-13-17;1-10(2,3)8-11(4,5)9-12(6,7)13/h1-15,26H;8-9,13H2,1-7H3/b9-3+,14-8+,19-15-;
InChIKeyAJIDZFNGTMGISW-PPDFRIDQSA-N
MW569.75 g/mol
LogP6.73
Rot. Bonds8

About 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium

4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium (PubChem CID 157133331) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium.

Molecular Properties

Compound Name4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium
PubChem CID157133331
Molecular FormulaC35H43N3O4
Molecular Weight569.75 g/mol
Exact Mass569.33
IUPAC Name4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium
SMILESCC(C)(C)CC(C)(C)CC(C)(C)[NH3+].O=C1ON=C(c2ccccc2)/C1=C/C=C/C=C/c1c(-c2ccccc2)noc1[O-]
InChIInChI=1S/C23H16N2O4.C12H27N/c26-22-18(20(24-28-22)16-10-4-1-5-11-16)14-8-3-9-15-19-21(25-29-23(19)27)17-12-6-2-7-13-17;1-10(2,3)8-11(4,5)9-12(6,7)13/h1-15,26H;8-9,13H2,1-7H3/b9-3+,14-8+,19-15-;
InChIKeyAJIDZFNGTMGISW-PPDFRIDQSA-N
XLogP6.73
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium with MolForge

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Related Compounds

4-[(5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate
CID 59905308
(4E)-3-phenyl-4-propylidene-1,2-oxazol-5-one
CID 88977221
4-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-phenyl-1,2-oxazol-5-one
CID 59886123
3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
CID 685391
(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal
CID 22058240
(4Z)-3-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,2-oxazol-5-one
CID 13199479
3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one
CID 71391563
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one
CID 71391559
(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
CID 87665432
2,4,4,6,6-pentamethylheptan-2-ylazanium
CID 23591642
4-[5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)penta-2,4-dienylidene]-2,5-diphenylpyrazol-3-one
CID 74009411

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium?
The IUPAC name of 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium (CID 157133331) is 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium.
What is the SMILES notation for 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium?
The canonical SMILES for 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium is CC(C)(C)CC(C)(C)CC(C)(C)[NH3+].O=C1ON=C(c2ccccc2)/C1=C/C=C/C=C/c1c(-c2ccccc2)noc1[O-].
What is the InChIKey of 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium?
The InChIKey is AJIDZFNGTMGISW-PPDFRIDQSA-N. The full InChI is InChI=1S/C23H16N2O4.C12H27N/c26-22-18(20(24-28-22)16-10-4-1-5-11-16)14-8-3-9-15-19-21(25-29-23(19)27)17-12-6-2-7-13-17;1-10(2,3)8-11(4,5)9-12(6,7)13/h1-15,26H;8-9,13H2,1-7H3/b9-3+,14-8+,19-15-;.
What are the key properties of 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium?
4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium has a molecular weight of 569.75 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate;2,4,4,6,6-pentamethylheptan-2-ylazanium is sourced from PubChem (CID 157133331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).