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

C22H21NO6 — CID 19668128

IUPACethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COC1=C(C=C(C=C1)/C=C\2/C(=O)OC(=N2)C3=CC=CC=C3C)OC
InChIInChI=1S/C22H21NO6/c1-4-27-20(24)13-28-18-10-9-15(12-19(18)26-3)11-17-22(25)29-21(23-17)16-8-6-5-7-14(16)2/h5-12H,4,13H2,1-3H3/b17-11-
InChIKeyVXVRSEYAKBKBNH-BOPFTXTBSA-N
MW395.40 g/mol
LogP4.20
Rot. Bonds8

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

ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19668128) has the molecular formula C22H21NO6 and a molecular weight of 395.40 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID19668128
Molecular FormulaC22H21NO6
Molecular Weight395.40 g/mol
Exact Mass395.14
IUPAC Nameethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COC1=C(C=C(C=C1)/C=C\2/C(=O)OC(=N2)C3=CC=CC=C3C)OC
InChIInChI=1S/C22H21NO6/c1-4-27-20(24)13-28-18-10-9-15(12-19(18)26-3)11-17-22(25)29-21(23-17)16-8-6-5-7-14(16)2/h5-12H,4,13H2,1-3H3/b17-11-
InChIKeyVXVRSEYAKBKBNH-BOPFTXTBSA-N
XLogP4.20
TPSA83.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity658

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19668128) is ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COC1=C(C=C(C=C1)/C=C\2/C(=O)OC(=N2)C3=CC=CC=C3C)OC.
What is the InChIKey of ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is VXVRSEYAKBKBNH-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21NO6/c1-4-27-20(24)13-28-18-10-9-15(12-19(18)26-3)11-17-22(25)29-21(23-17)16-8-6-5-7-14(16)2/h5-12H,4,13H2,1-3H3/b17-11-.
What are the key properties of ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 395.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19668128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).