(4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one

C20H18N2O3 — CID 135474369

IUPAC(4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(O)cc2)/C1=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H18N2O3/c23-17-9-5-15(6-10-17)19-18(20(24)25-21-19)13-14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13,23H,1-2,11-12H2/b18-13-
InChIKeyPFTGETJOLHYFLD-AQTBWJFISA-N
MW334.38 g/mol
LogP3.34
Rot. Bonds3

About (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one

(4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 135474369) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID135474369
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(O)cc2)/C1=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H18N2O3/c23-17-9-5-15(6-10-17)19-18(20(24)25-21-19)13-14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13,23H,1-2,11-12H2/b18-13-
InChIKeyPFTGETJOLHYFLD-AQTBWJFISA-N
XLogP3.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one (CID 135474369) is (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(c2ccc(O)cc2)/C1=C/c1ccc(N2CCCC2)cc1.
What is the InChIKey of (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is PFTGETJOLHYFLD-AQTBWJFISA-N. The full InChI is InChI=1S/C20H18N2O3/c23-17-9-5-15(6-10-17)19-18(20(24)25-21-19)13-14-3-7-16(8-4-14)22-11-1-2-12-22/h3-10,13,23H,1-2,11-12H2/b18-13-.
What are the key properties of (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one?
(4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 334.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(4-hydroxyphenyl)-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 135474369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).