(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one

C22H21NO6 — CID 2694656

IUPAC(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3ccc4c(c3)OCCO4)C(=O)O2)cc1OCC
InChIInChI=1S/C22H21NO6/c1-3-25-17-8-6-15(13-20(17)26-4-2)21-23-16(22(24)29-21)11-14-5-7-18-19(12-14)28-10-9-27-18/h5-8,11-13H,3-4,9-10H2,1-2H3/b16-11-
InChIKeyABVDSHBGOVTSNA-WJDWOHSUSA-N
MW395.41 g/mol
LogP3.60
Rot. Bonds6

About (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one

(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 2694656) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
PubChem CID2694656
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3ccc4c(c3)OCCO4)C(=O)O2)cc1OCC
InChIInChI=1S/C22H21NO6/c1-3-25-17-8-6-15(13-20(17)26-4-2)21-23-16(22(24)29-21)11-14-5-7-18-19(12-14)28-10-9-27-18/h5-8,11-13H,3-4,9-10H2,1-2H3/b16-11-
InChIKeyABVDSHBGOVTSNA-WJDWOHSUSA-N
XLogP3.60
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 9313360
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668305
(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2491027
4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4150331
[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126199405
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 75460196
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 3115203
2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903768

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one (CID 2694656) is (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3ccc4c(c3)OCCO4)C(=O)O2)cc1OCC.
What is the InChIKey of (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is ABVDSHBGOVTSNA-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-25-17-8-6-15(13-20(17)26-4-2)21-23-16(22(24)29-21)11-14-5-7-18-19(12-14)28-10-9-27-18/h5-8,11-13H,3-4,9-10H2,1-2H3/b16-11-.
What are the key properties of (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 395.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 2694656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).