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

C27H21NO7 — CID 4223289

IUPAC[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1cc(C=C2N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H21NO7/c1-3-31-23-13-17(12-20-27(30)35-25(28-20)18-6-4-5-16(2)11-18)7-9-22(23)34-26(29)19-8-10-21-24(14-19)33-15-32-21/h4-14H,3,15H2,1-2H3
InChIKeyMYUSYPULTGSEII-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.69
Rot. Bonds6

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

[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4223289) has the molecular formula C27H21NO7 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4223289
Molecular FormulaC27H21NO7
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1cc(C=C2N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H21NO7/c1-3-31-23-13-17(12-20-27(30)35-25(28-20)18-6-4-5-16(2)11-18)7-9-22(23)34-26(29)19-8-10-21-24(14-19)33-15-32-21/h4-14H,3,15H2,1-2H3
InChIKeyMYUSYPULTGSEII-UHFFFAOYSA-N
XLogP4.69
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethoxy-4-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126201868
[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-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126015744
[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2279793
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126015479
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 3859759
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 9313360
[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate
CID 126197987
[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 2299585
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 2694656

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 4223289) is [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCOc1cc(C=C2N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is MYUSYPULTGSEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO7/c1-3-31-23-13-17(12-20-27(30)35-25(28-20)18-6-4-5-16(2)11-18)7-9-22(23)34-26(29)19-8-10-21-24(14-19)33-15-32-21/h4-14H,3,15H2,1-2H3.
What are the key properties of [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4223289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).