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

C25H15NO8 — CID 4254308

IUPAC[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C1OC(c2ccc3c(c2)OCO3)=NC1=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H15NO8/c27-24(16-6-8-20-22(11-16)32-13-30-20)33-18-4-2-1-3-14(18)9-17-25(28)34-23(26-17)15-5-7-19-21(10-15)31-12-29-19/h1-11H,12-13H2
InChIKeyAKTNKTZASKDPEC-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.71
Rot. Bonds4

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

[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4254308) has the molecular formula C25H15NO8 and a molecular weight of 457.39 g/mol. Its IUPAC name is [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4254308
Molecular FormulaC25H15NO8
Molecular Weight457.39 g/mol
Exact Mass457.08
IUPAC Name[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C1OC(c2ccc3c(c2)OCO3)=NC1=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H15NO8/c27-24(16-6-8-20-22(11-16)32-13-30-20)33-18-4-2-1-3-14(18)9-17-25(28)34-23(26-17)15-5-7-19-21(10-15)31-12-29-19/h1-11H,12-13H2
InChIKeyAKTNKTZASKDPEC-UHFFFAOYSA-N
XLogP3.71
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(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-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 126196397
[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
[4-bromo-2-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6310839
[4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3255248
[4-bromo-2-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5217522
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1098818
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3565842
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 4254308) is [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C1OC(c2ccc3c(c2)OCO3)=NC1=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is AKTNKTZASKDPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO8/c27-24(16-6-8-20-22(11-16)32-13-30-20)33-18-4-2-1-3-14(18)9-17-25(28)34-23(26-17)15-5-7-19-21(10-15)31-12-29-19/h1-11H,12-13H2.
What are the key properties of [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 457.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4254308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).