(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one

C20H17NO6 — CID 108936606

IUPAC(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2ccc3c(c2)OCCO3)C(=O)O1
InChIInChI=1S/C20H17NO6/c1-23-15-4-3-5-16(24-2)18(15)19-21-13(20(22)27-19)10-12-6-7-14-17(11-12)26-9-8-25-14/h3-7,10-11H,8-9H2,1-2H3/b13-10+
InChIKeyJQWMFOSWVAPAEA-JLHYYAGUSA-N
MW367.36 g/mol
LogP2.82
Rot. Bonds4

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

(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 108936606) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID108936606
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2ccc3c(c2)OCCO3)C(=O)O1
InChIInChI=1S/C20H17NO6/c1-23-15-4-3-5-16(24-2)18(15)19-21-13(20(22)27-19)10-12-6-7-14-17(11-12)26-9-8-25-14/h3-7,10-11H,8-9H2,1-2H3/b13-10+
InChIKeyJQWMFOSWVAPAEA-JLHYYAGUSA-N
XLogP2.82
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.82
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

(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936982
(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936088
4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 5145611
(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-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 17493413
2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 73394467
(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 2694656
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
N-[4-[(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508813
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108936962

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one (CID 108936606) is (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one is COc1cccc(OC)c1C1=N/C(=C/c2ccc3c(c2)OCCO3)C(=O)O1.
What is the InChIKey of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is JQWMFOSWVAPAEA-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H17NO6/c1-23-15-4-3-5-16(24-2)18(15)19-21-13(20(22)27-19)10-12-6-7-14-17(11-12)26-9-8-25-14/h3-7,10-11H,8-9H2,1-2H3/b13-10+.
What are the key properties of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 367.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108936606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).