(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one

C21H20N2O2 — CID 87665432

IUPAC(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
SMILESCc1cccc(C2=NOC(=O)/C2=C/C=C/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H20N2O2/c1-15-6-4-8-17(14-15)20-19(21(24)25-22-20)9-5-7-16-10-12-18(13-11-16)23(2)3/h4-14H,1-3H3/b7-5+,19-9+
InChIKeySRFMFFUXBKXCFI-WYRDDRIESA-N
MW332.40 g/mol
LogP3.96
Rot. Bonds4

About (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one

(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one (PubChem CID 87665432) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
PubChem CID87665432
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one
SMILESCc1cccc(C2=NOC(=O)/C2=C/C=C/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C21H20N2O2/c1-15-6-4-8-17(14-15)20-19(21(24)25-22-20)9-5-7-16-10-12-18(13-11-16)23(2)3/h4-14H,1-3H3/b7-5+,19-9+
InChIKeySRFMFFUXBKXCFI-WYRDDRIESA-N
XLogP3.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one (CID 87665432) is (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one is Cc1cccc(C2=NOC(=O)/C2=C/C=C/c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
The InChIKey is SRFMFFUXBKXCFI-WYRDDRIESA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-6-4-8-17(14-15)20-19(21(24)25-22-20)9-5-7-16-10-12-18(13-11-16)23(2)3/h4-14H,1-3H3/b7-5+,19-9+.
What are the key properties of (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one?
(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one has a molecular weight of 332.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-methylphenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 87665432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).