(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C22H22FNO4 — CID 2199359

IUPAC(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OCC
InChIInChI=1S/C22H22FNO4/c1-3-5-12-27-19-11-6-15(14-20(19)26-4-2)13-18-22(25)28-21(24-18)16-7-9-17(23)10-8-16/h6-11,13-14H,3-5,12H2,1-2H3/b18-13-
InChIKeyPHRBYZCRGDPCMI-AQTBWJFISA-N
MW383.42 g/mol
LogP4.75
Rot. Bonds8

About (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2199359) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2199359
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OCC
InChIInChI=1S/C22H22FNO4/c1-3-5-12-27-19-11-6-15(14-20(19)26-4-2)13-18-22(25)28-21(24-18)16-7-9-17(23)10-8-16/h6-11,13-14H,3-5,12H2,1-2H3/b18-13-
InChIKeyPHRBYZCRGDPCMI-AQTBWJFISA-N
XLogP4.75
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2934023
4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4150331
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199088
(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668305
(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 75460195
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 3859759
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
N-[4-[(4Z)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666231

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 2199359) is (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is CCCCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is PHRBYZCRGDPCMI-AQTBWJFISA-N. The full InChI is InChI=1S/C22H22FNO4/c1-3-5-12-27-19-11-6-15(14-20(19)26-4-2)13-18-22(25)28-21(24-18)16-7-9-17(23)10-8-16/h6-11,13-14H,3-5,12H2,1-2H3/b18-13-.
What are the key properties of (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 383.42 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2199359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).