(4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one

C22H19FN2O2 — CID 2557934

IUPAC(4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one
SMILESCN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H19FN2O2/c1-22(2)16-6-4-5-7-18(16)25(3)19(22)13-12-17-21(26)27-20(24-17)14-8-10-15(23)11-9-14/h4-13H,1-3H3/b17-12+,19-13-
InChIKeyDCNVMDHMCDHTGU-RRHLHDAOSA-N
MW362.40 g/mol
LogP4.32
Rot. Bonds2

About (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one

(4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one (PubChem CID 2557934) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one
PubChem CID2557934
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name(4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one
SMILESCN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H19FN2O2/c1-22(2)16-6-4-5-7-18(16)25(3)19(22)13-12-17-21(26)27-20(24-17)14-8-10-15(23)11-9-14/h4-13H,1-3H3/b17-12+,19-13-
InChIKeyDCNVMDHMCDHTGU-RRHLHDAOSA-N
XLogP4.32
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one (CID 2557934) is (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one is CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21.
What is the InChIKey of (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one?
The InChIKey is DCNVMDHMCDHTGU-RRHLHDAOSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-22(2)16-6-4-5-7-18(16)25(3)19(22)13-12-17-21(26)27-20(24-17)14-8-10-15(23)11-9-14/h4-13H,1-3H3/b17-12+,19-13-.
What are the key properties of (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one?
(4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one has a molecular weight of 362.40 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-fluorophenyl)-4-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2557934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).