[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C27H23NO8 — CID 1336219

IUPAC[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(C2=NC(=Cc3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C27H23NO8/c1-31-19-11-9-16(10-12-19)25-28-20(27(30)36-25)13-17-7-5-6-8-21(17)35-26(29)18-14-22(32-2)24(34-4)23(15-18)33-3/h5-15H,1-4H3
InChIKeyHIJHPOQSVPWBCV-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.28
Rot. Bonds8

About [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 1336219) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID1336219
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(C2=NC(=Cc3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C27H23NO8/c1-31-19-11-9-16(10-12-19)25-28-20(27(30)36-25)13-17-7-5-6-8-21(17)35-26(29)18-14-22(32-2)24(34-4)23(15-18)33-3/h5-15H,1-4H3
InChIKeyHIJHPOQSVPWBCV-UHFFFAOYSA-N
XLogP4.28
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.28
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-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126199505
[2-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126195468
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126200923
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126198871
[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126196076
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3565842
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313262
(4Z)-2-(4-methoxyphenyl)-4-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 24561640
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 1336219) is [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1ccc(C2=NC(=Cc3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is HIJHPOQSVPWBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO8/c1-31-19-11-9-16(10-12-19)25-28-20(27(30)36-25)13-17-7-5-6-8-21(17)35-26(29)18-14-22(32-2)24(34-4)23(15-18)33-3/h5-15H,1-4H3.
What are the key properties of [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 489.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 1336219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).