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

C23H24N2O7 — CID 2448238

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC
InChIInChI=1S/C23H24N2O7/c1-14-19(15(2)32-25-14)12-30-18-8-5-16(6-9-18)23(27)31-13-22(26)24-17-7-10-20(28-3)21(11-17)29-4/h5-11H,12-13H2,1-4H3,(H,24,26)
InChIKeyYUVBJPSARHNILB-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.68
Rot. Bonds9

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2448238) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2448238
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC
InChIInChI=1S/C23H24N2O7/c1-14-19(15(2)32-25-14)12-30-18-8-5-16(6-9-18)23(27)31-13-22(26)24-17-7-10-20(28-3)21(11-17)29-4/h5-11H,12-13H2,1-4H3,(H,24,26)
InChIKeyYUVBJPSARHNILB-UHFFFAOYSA-N
XLogP3.68
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2448238) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is COc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is YUVBJPSARHNILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-14-19(15(2)32-25-14)12-30-18-8-5-16(6-9-18)23(27)31-13-22(26)24-17-7-10-20(28-3)21(11-17)29-4/h5-11H,12-13H2,1-4H3,(H,24,26).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 440.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2448238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).