(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

C22H21NO6 — CID 6212811

IUPAC(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESC=CCOc1cccc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1
InChIInChI=1S/C22H21NO6/c1-5-9-28-16-8-6-7-14(10-16)11-17-22(24)29-21(23-17)15-12-18(25-2)20(27-4)19(13-15)26-3/h5-8,10-13H,1,9H2,2-4H3/b17-11-
InChIKeyFLRZCULYHSPQRO-BOPFTXTBSA-N
MW395.41 g/mol
LogP3.62
Rot. Bonds8

About (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 6212811) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID6212811
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESC=CCOc1cccc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1
InChIInChI=1S/C22H21NO6/c1-5-9-28-16-8-6-7-14(10-16)11-17-22(24)29-21(23-17)15-12-18(25-2)20(27-4)19(13-15)26-3/h5-8,10-13H,1,9H2,2-4H3/b17-11-
InChIKeyFLRZCULYHSPQRO-BOPFTXTBSA-N
XLogP3.62
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875207
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672599
(4Z)-2-naphthalen-2-yl-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199434
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 47046656
(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 97433511
4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 3316421
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667294
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
[4-[(E)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1241389
(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 92931425

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (CID 6212811) is (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is C=CCOc1cccc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1.
What is the InChIKey of (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is FLRZCULYHSPQRO-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21NO6/c1-5-9-28-16-8-6-7-14(10-16)11-17-22(24)29-21(23-17)15-12-18(25-2)20(27-4)19(13-15)26-3/h5-8,10-13H,1,9H2,2-4H3/b17-11-.
What are the key properties of (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 395.41 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6212811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).