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

C22H21ClN2O5 — CID 2457722

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClN2O5/c1-14-19(15(2)30-25-14)12-28-18-9-7-16(8-10-18)22(27)29-13-21(26)24-11-17-5-3-4-6-20(17)23/h3-10H,11-13H2,1-2H3,(H,24,26)
InChIKeyVCKDOSXSIDDWGL-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.00
Rot. Bonds8

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

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2457722) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2457722
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClN2O5/c1-14-19(15(2)30-25-14)12-28-18-9-7-16(8-10-18)22(27)29-13-21(26)24-11-17-5-3-4-6-20(17)23/h3-10H,11-13H2,1-2H3,(H,24,26)
InChIKeyVCKDOSXSIDDWGL-UHFFFAOYSA-N
XLogP4.00
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2457722) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is VCKDOSXSIDDWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-14-19(15(2)30-25-14)12-28-18-9-7-16(8-10-18)22(27)29-13-21(26)24-11-17-5-3-4-6-20(17)23/h3-10H,11-13H2,1-2H3,(H,24,26).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 428.87 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2457722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).