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

C25H17NO7 — CID 126199505

IUPAC[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C25H17NO7/c1-29-18-9-6-15(7-10-18)24(27)32-20-5-3-2-4-16(20)12-19-25(28)33-23(26-19)17-8-11-21-22(13-17)31-14-30-21/h2-13H,14H2,1H3/b19-12+
InChIKeyIFTWDMRYNYUJMA-XDHOZWIPSA-N
MW443.41 g/mol
LogP3.99
Rot. Bonds5

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

[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126199505) has the molecular formula C25H17NO7 and a molecular weight of 443.41 g/mol. Its IUPAC name is [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID126199505
Molecular FormulaC25H17NO7
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC Name[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C25H17NO7/c1-29-18-9-6-15(7-10-18)24(27)32-20-5-3-2-4-16(20)12-19-25(28)33-23(26-19)17-8-11-21-22(13-17)31-14-30-21/h2-13H,14H2,1H3/b19-12+
InChIKeyIFTWDMRYNYUJMA-XDHOZWIPSA-N
XLogP3.99
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.99
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-[[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] 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-[(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]-4-bromophenyl] 4-methylbenzoate
CID 126199253
[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1336219
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 171982742
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
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] 4-methylbenzoate
CID 3648862
[4-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126195945
[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-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate (CID 126199505) is [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1.
What is the InChIKey of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is IFTWDMRYNYUJMA-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H17NO7/c1-29-18-9-6-15(7-10-18)24(27)32-20-5-3-2-4-16(20)12-19-25(28)33-23(26-19)17-8-11-21-22(13-17)31-14-30-21/h2-13H,14H2,1H3/b19-12+.
What are the key properties of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate?
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 443.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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] 4-methoxybenzoate is sourced from PubChem (CID 126199505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).