[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C20H17NO5 — CID 6045220

IUPAC[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc(OC(C)=O)c(/C=C2\N=C(c3cccc(C)c3)OC2=O)c1
InChIInChI=1S/C20H17NO5/c1-12-5-4-6-14(9-12)19-21-17(20(23)26-19)11-15-10-16(24-3)7-8-18(15)25-13(2)22/h4-11H,1-3H3/b17-11-
InChIKeyCBYMSLOTFODAPQ-BOPFTXTBSA-N
MW351.36 g/mol
LogP3.27
Rot. Bonds4

About [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 6045220) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID6045220
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc(OC(C)=O)c(/C=C2\N=C(c3cccc(C)c3)OC2=O)c1
InChIInChI=1S/C20H17NO5/c1-12-5-4-6-14(9-12)19-21-17(20(23)26-19)11-15-10-16(24-3)7-8-18(15)25-13(2)22/h4-11H,1-3H3/b17-11-
InChIKeyCBYMSLOTFODAPQ-BOPFTXTBSA-N
XLogP3.27
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[5-ethoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6991610
[5-ethoxy-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3913856
[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687436
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate
CID 126198011
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 9312909

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 6045220) is [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is COc1ccc(OC(C)=O)c(/C=C2\N=C(c3cccc(C)c3)OC2=O)c1.
What is the InChIKey of [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is CBYMSLOTFODAPQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-5-4-6-14(9-12)19-21-17(20(23)26-19)11-15-10-16(24-3)7-8-18(15)25-13(2)22/h4-11H,1-3H3/b17-11-.
What are the key properties of [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 351.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6045220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).