ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate

C23H18BrNO4 — CID 23540864

IUPACethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc(Br)cc1-c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C23H18BrNO4/c1-2-27-23(26)21(15-8-4-3-5-9-15)28-19-13-12-16(24)14-17(19)22-25-18-10-6-7-11-20(18)29-22/h3-14,21H,2H2,1H3
InChIKeyCRCPFIIMJKMKLK-UHFFFAOYSA-N
MW452.30 g/mol
LogP5.94
Rot. Bonds6

About ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate

ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate (PubChem CID 23540864) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
PubChem CID23540864
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Nameethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc(Br)cc1-c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C23H18BrNO4/c1-2-27-23(26)21(15-8-4-3-5-9-15)28-19-13-12-16(24)14-17(19)22-25-18-10-6-7-11-20(18)29-22/h3-14,21H,2H2,1H3
InChIKeyCRCPFIIMJKMKLK-UHFFFAOYSA-N
XLogP5.94
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate (CID 23540864) is ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate is CCOC(=O)C(Oc1ccc(Br)cc1-c1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate?
The InChIKey is CRCPFIIMJKMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-2-27-23(26)21(15-8-4-3-5-9-15)28-19-13-12-16(24)14-17(19)22-25-18-10-6-7-11-20(18)29-22/h3-14,21H,2H2,1H3.
What are the key properties of ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate?
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate has a molecular weight of 452.30 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate is sourced from PubChem (CID 23540864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).