(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C22H22ClNO4 — CID 19668108

IUPAC(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C22H22ClNO4/c1-5-26-19-12-15(10-17(23)20(19)27-13(2)3)11-18-22(25)28-21(24-18)16-9-7-6-8-14(16)4/h6-13H,5H2,1-4H3/b18-11-
InChIKeyKYQZYSCPTYLHOP-WQRHYEAKSA-N
MW399.87 g/mol
LogP5.18
Rot. Bonds6

About (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19668108) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19668108
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C22H22ClNO4/c1-5-26-19-12-15(10-17(23)20(19)27-13(2)3)11-18-22(25)28-21(24-18)16-9-7-6-8-14(16)4/h6-13H,5H2,1-4H3/b18-11-
InChIKeyKYQZYSCPTYLHOP-WQRHYEAKSA-N
XLogP5.18
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.18
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)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669509
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670351
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667798
methyl 2-[2-chloro-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668144
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668103
(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668204
[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668180
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 7963889
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668036
(4Z)-4-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668007

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19668108) is (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OC(C)C.
What is the InChIKey of (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is KYQZYSCPTYLHOP-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-5-26-19-12-15(10-17(23)20(19)27-13(2)3)11-18-22(25)28-21(24-18)16-9-7-6-8-14(16)4/h6-13H,5H2,1-4H3/b18-11-.
What are the key properties of (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 399.87 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).