(4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one

C22H22ClNO4 — CID 19664346

IUPAC(4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(C)CC
InChIInChI=1S/C22H22ClNO4/c1-4-14(3)27-19-11-10-15(13-20(19)26-5-2)12-18-22(25)28-21(24-18)16-8-6-7-9-17(16)23/h6-14H,4-5H2,1-3H3/b18-12-
InChIKeyBVWGUENCFYCGLI-PDGQHHTCSA-N
MW399.87 g/mol
LogP5.26
Rot. Bonds7

About (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 19664346) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
PubChem CID19664346
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(C)CC
InChIInChI=1S/C22H22ClNO4/c1-4-14(3)27-19-11-10-15(13-20(19)26-5-2)12-18-22(25)28-21(24-18)16-8-6-7-9-17(16)23/h6-14H,4-5H2,1-3H3/b18-12-
InChIKeyBVWGUENCFYCGLI-PDGQHHTCSA-N
XLogP5.26
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-butan-2-yloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216679
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664152
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 126196540
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate
CID 21216662
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19674363
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664251
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662112
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (CID 19664346) is (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(C)CC.
What is the InChIKey of (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The InChIKey is BVWGUENCFYCGLI-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-4-14(3)27-19-11-10-15(13-20(19)26-5-2)12-18-22(25)28-21(24-18)16-8-6-7-9-17(16)23/h6-14H,4-5H2,1-3H3/b18-12-.
What are the key properties of (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 399.87 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).