(4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one

C19H24N2O2 — CID 59922460

IUPAC(4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one
SMILESCc1cc(N(C)C)ccc1C=C/C=C1\C(=O)ON=C1C(C)(C)C
InChIInChI=1S/C19H24N2O2/c1-13-12-15(21(5)6)11-10-14(13)8-7-9-16-17(19(2,3)4)20-23-18(16)22/h7-12H,1-6H3/b8-7?,16-9-
InChIKeyAWVQEJOIFBSPAZ-LOQVWUSBSA-N
MW312.41 g/mol
LogP3.96
Rot. Bonds3

About (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one

(4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one (PubChem CID 59922460) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one
PubChem CID59922460
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one
SMILESCc1cc(N(C)C)ccc1C=C/C=C1\C(=O)ON=C1C(C)(C)C
InChIInChI=1S/C19H24N2O2/c1-13-12-15(21(5)6)11-10-14(13)8-7-9-16-17(19(2,3)4)20-23-18(16)22/h7-12H,1-6H3/b8-7?,16-9-
InChIKeyAWVQEJOIFBSPAZ-LOQVWUSBSA-N
XLogP3.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
CID 87665432
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5285609
4-[(dimethylhydrazinylidene)methyl]-N,N,3-trimethylaniline
CID 59931546
3-[5-(dimethylamino)-2-methylphenyl]prop-2-enal
CID 174475918
N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 10736756
morpholine-4-carbaldehyde;N,N,3-trimethyl-4-[(E)-prop-1-enyl]aniline
CID 143445268
4-[(1E,3E)-5-[4-(dimethylamino)-2-methylphenyl]-5-ethoxypenta-1,3-dienyl]-N,N,3-trimethylaniline
CID 19861538
N,N,3,4-tetramethylaniline
CID 12595466
1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 89146783
3-tert-butyl-4-[2-tert-butyl-4-(dimethylamino)phenyl]-N,N-dimethylaniline
CID 169016365
3-tert-butyl-4-[[4-[butyl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)amino]phenyl]methylidene]-1,2-oxazol-5-one
CID 122659017
1-[4-(dimethylamino)-2-methylphenyl]-2,2-dimethylpropan-1-one
CID 23385530

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one (CID 59922460) is (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one is Cc1cc(N(C)C)ccc1C=C/C=C1\C(=O)ON=C1C(C)(C)C.
What is the InChIKey of (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one?
The InChIKey is AWVQEJOIFBSPAZ-LOQVWUSBSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-13-12-15(21(5)6)11-10-14(13)8-7-9-16-17(19(2,3)4)20-23-18(16)22/h7-12H,1-6H3/b8-7?,16-9-.
What are the key properties of (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one?
(4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one has a molecular weight of 312.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-tert-butyl-4-[3-[4-(dimethylamino)-2-methylphenyl]prop-2-enylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 59922460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).