ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate

C23H19NO3 — CID 50850714

IUPACethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1
InChIInChI=1S/C23H19NO3/c1-2-26-22(25)14-16-7-6-10-19(13-16)23-24-20-15-18(11-12-21(20)27-23)17-8-4-3-5-9-17/h3-13,15H,2,14H2,1H3
InChIKeyRYZDZVONIKGCLR-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.27
Rot. Bonds5

About ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate

ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate (PubChem CID 50850714) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
PubChem CID50850714
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Nameethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1
InChIInChI=1S/C23H19NO3/c1-2-26-22(25)14-16-7-6-10-19(13-16)23-24-20-15-18(11-12-21(20)27-23)17-8-4-3-5-9-17/h3-13,15H,2,14H2,1H3
InChIKeyRYZDZVONIKGCLR-UHFFFAOYSA-N
XLogP5.27
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850782
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 10266812
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-(3-hydroxyphenyl)phenyl]acetate
CID 25139319
2-(5-phenyl-1,3-benzoxazol-2-yl)acetic acid
CID 23468057
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
CID 161193343
N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
CID 1359894
ethyl 2-phenylacetate;hydrate
CID 141257001
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate (CID 50850714) is ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate is CCOC(=O)Cc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1.
What is the InChIKey of ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
The InChIKey is RYZDZVONIKGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-2-26-22(25)14-16-7-6-10-19(13-16)23-24-20-15-18(11-12-21(20)27-23)17-8-4-3-5-9-17/h3-13,15H,2,14H2,1H3.
What are the key properties of ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate has a molecular weight of 357.41 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate is sourced from PubChem (CID 50850714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).