ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C26H28N2O5 — CID 67523542

IUPACethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OCCC3CC3)cc2)cc1
InChIInChI=1S/C26H28N2O5/c1-3-31-23(29)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25-24(17(2)28-33-25)27-26(30)32-15-14-18-4-5-18/h6-13,18H,3-5,14-16H2,1-2H3,(H,27,30)
InChIKeyIAFACRAANZQPMZ-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.77
Rot. Bonds9

About ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 67523542) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID67523542
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Nameethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OCCC3CC3)cc2)cc1
InChIInChI=1S/C26H28N2O5/c1-3-31-23(29)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25-24(17(2)28-33-25)27-26(30)32-15-14-18-4-5-18/h6-13,18H,3-5,14-16H2,1-2H3,(H,27,30)
InChIKeyIAFACRAANZQPMZ-UHFFFAOYSA-N
XLogP5.77
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 67523542) is ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)OCCC3CC3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is IAFACRAANZQPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-31-23(29)16-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25-24(17(2)28-33-25)27-26(30)32-15-14-18-4-5-18/h6-13,18H,3-5,14-16H2,1-2H3,(H,27,30).
What are the key properties of ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 448.52 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-(2-cyclopropylethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 67523542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).