(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C18H13NO5 — CID 691346

IUPAC(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C18H13NO5/c1-21-13-5-2-11(3-6-13)8-14-18(20)24-17(19-14)12-4-7-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3/b14-8+
InChIKeyHSFSQVKOLXYJDV-RIYZIHGNSA-N
MW323.30 g/mol
LogP2.77
Rot. Bonds3

About (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 691346) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID691346
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C18H13NO5/c1-21-13-5-2-11(3-6-13)8-14-18(20)24-17(19-14)12-4-7-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3/b14-8+
InChIKeyHSFSQVKOLXYJDV-RIYZIHGNSA-N
XLogP2.77
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 754025
methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1098818
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 171982742
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 4810515
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313256
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-(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-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126199505
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 691346) is (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1.
What is the InChIKey of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is HSFSQVKOLXYJDV-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H13NO5/c1-21-13-5-2-11(3-6-13)8-14-18(20)24-17(19-14)12-4-7-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3/b14-8+.
What are the key properties of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 323.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 691346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).