(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one

C22H19Cl2NO4 — CID 126087616

IUPAC(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2NO4/c1-4-5-15-8-14(9-18-13(2)25-29-22(18)26)10-20(27-3)21(15)28-12-16-6-7-17(23)11-19(16)24/h4,6-11H,1,5,12H2,2-3H3/b18-9-
InChIKeyGSEJILLGCMGZRU-NVMNQCDNSA-N
MW432.30 g/mol
LogP5.63
Rot. Bonds7

About (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one

(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 126087616) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID126087616
Molecular FormulaC22H19Cl2NO4
Molecular Weight432.30 g/mol
Exact Mass431.07
IUPAC Name(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2NO4/c1-4-5-15-8-14(9-18-13(2)25-29-22(18)26)10-20(27-3)21(15)28-12-16-6-7-17(23)11-19(16)24/h4,6-11H,1,5,12H2,2-3H3/b18-9-
InChIKeyGSEJILLGCMGZRU-NVMNQCDNSA-N
XLogP5.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.30
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126081490
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410232
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]indene-1,3-dione
CID 3935429
3-[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5137645
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126076992
ethyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027278
methyl (2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126093177
methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405445
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 46500432
(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126083942

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 126087616) is (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one is C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is GSEJILLGCMGZRU-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c1-4-5-15-8-14(9-18-13(2)25-29-22(18)26)10-20(27-3)21(15)28-12-16-6-7-17(23)11-19(16)24/h4,6-11H,1,5,12H2,2-3H3/b18-9-.
What are the key properties of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 432.30 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 126087616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).