[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C21H18ClNO5 — CID 2409547

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO5/c1-13-19(14(2)28-23-13)11-26-18-9-5-16(6-10-18)21(25)27-12-20(24)15-3-7-17(22)8-4-15/h3-10H,11-12H2,1-2H3
InChIKeyJXMWLRKFXQJNQN-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.56
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2409547) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2409547
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO5/c1-13-19(14(2)28-23-13)11-26-18-9-5-16(6-10-18)21(25)27-12-20(24)15-3-7-17(22)8-4-15/h3-10H,11-12H2,1-2H3
InChIKeyJXMWLRKFXQJNQN-UHFFFAOYSA-N
XLogP4.56
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240217
2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 8850253
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 24518547
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 6051702
[2-(2-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240216
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2653361
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7299105
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2637493
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7299107

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2409547) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is JXMWLRKFXQJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-13-19(14(2)28-23-13)11-26-18-9-5-16(6-10-18)21(25)27-12-20(24)15-3-7-17(22)8-4-15/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 399.83 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2409547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).