(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine

C23H22N2O5 — CID 159992821

IUPAC(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1cc(-c2ccccc2)on1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H18N2O.C4H4O4/c1-2-8-17(20)15-11-6-7-12-16(15)18-13-19(22-21-18)14-9-4-3-5-10-14;5-3(6)1-2-4(7)8/h2-7,9-13,17H,1,8,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOHDVYSSPEBWBAX-WLHGVMLRSA-N
MW406.44 g/mol
LogP4.30
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine

(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine (PubChem CID 159992821) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine
PubChem CID159992821
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1cc(-c2ccccc2)on1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H18N2O.C4H4O4/c1-2-8-17(20)15-11-6-7-12-16(15)18-13-19(22-21-18)14-9-4-3-5-10-14;5-3(6)1-2-4(7)8/h2-7,9-13,17H,1,8,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOHDVYSSPEBWBAX-WLHGVMLRSA-N
XLogP4.30
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine (CID 159992821) is (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine is C=CCC(N)c1ccccc1-c1cc(-c2ccccc2)on1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine?
The InChIKey is OHDVYSSPEBWBAX-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H18N2O.C4H4O4/c1-2-8-17(20)15-11-6-7-12-16(15)18-13-19(22-21-18)14-9-4-3-5-10-14;5-3(6)1-2-4(7)8/h2-7,9-13,17H,1,8,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine?
(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine has a molecular weight of 406.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 159992821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).