[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C19H13NO6 — CID 126196397

IUPAC[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C1/N=C(c2ccc3c(c2)OCO3)OC1=O
InChIInChI=1S/C19H13NO6/c1-11(21)25-15-5-3-2-4-12(15)8-14-19(22)26-18(20-14)13-6-7-16-17(9-13)24-10-23-16/h2-9H,10H2,1H3/b14-8+
InChIKeyLRBUSWVYHSEHMW-RIYZIHGNSA-N
MW351.31 g/mol
LogP2.69
Rot. Bonds3

About [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 126196397) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID126196397
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C1/N=C(c2ccc3c(c2)OCO3)OC1=O
InChIInChI=1S/C19H13NO6/c1-11(21)25-15-5-3-2-4-12(15)8-14-19(22)26-18(20-14)13-6-7-16-17(9-13)24-10-23-16/h2-9H,10H2,1H3/b14-8+
InChIKeyLRBUSWVYHSEHMW-RIYZIHGNSA-N
XLogP2.69
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4254308
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126199505
[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126199405
[2-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126195468
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate
CID 126199253
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2254285
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 171982742
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 126196397) is [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=C1/N=C(c2ccc3c(c2)OCO3)OC1=O.
What is the InChIKey of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is LRBUSWVYHSEHMW-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H13NO6/c1-11(21)25-15-5-3-2-4-12(15)8-14-19(22)26-18(20-14)13-6-7-16-17(9-13)24-10-23-16/h2-9H,10H2,1H3/b14-8+.
What are the key properties of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 351.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126196397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).