ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate

C20H18F3NO5 — CID 162548735

IUPACethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate
SMILESCCOC(=O)C(O)Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C20H18F3NO5/c1-2-28-19(27)16(25)10-13-5-8-17-15(9-13)18(26)24(29-17)11-12-3-6-14(7-4-12)20(21,22)23/h3-9,16,25H,2,10-11H2,1H3
InChIKeyGUKGCUPRNZHDTE-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.13
Rot. Bonds6

About ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate

ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate (PubChem CID 162548735) has the molecular formula C20H18F3NO5 and a molecular weight of 409.36 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate
PubChem CID162548735
Molecular FormulaC20H18F3NO5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Nameethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate
SMILESCCOC(=O)C(O)Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C20H18F3NO5/c1-2-28-19(27)16(25)10-13-5-8-17-15(9-13)18(26)24(29-17)11-12-3-6-14(7-4-12)20(21,22)23/h3-9,16,25H,2,10-11H2,1H3
InChIKeyGUKGCUPRNZHDTE-UHFFFAOYSA-N
XLogP3.13
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methoxy-3-[4-methoxy-3-(4-trifluoromethyl-benzylcarbamoyl)-phenyl]-propionic acid
CID 9822877
2-Ethoxy-3-(4-methoxy-3-({[4-(trifluoromethyl)benzyl]amino}carbonyl)phenyl)propanoic acid
CID 12967684
methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
CID 6482048
(2S)-2-[[3'-methyl-4'-(1-pyrrolidinylcarbonyl)-5-(trifluoromethyl)[1,1'-biphenyl]-2-yl]oxy]-propanoic acid
CID 11582554
5-[4-Methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid
CID 20777290
Ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoate
CID 20777420
Ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
CID 22493892
2-Isopropoxy-3-[4-methoxy-3-({[2-methoxy-4-(trifluoromethyl)benzoyl]amino}methyl)phenyl]propanoic acid
CID 22493953
3-[4-Methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22493968
MK 767 metabolite M10
CID 22494012
2-Isopropoxy-3-[4-methoxy-3-([2-propoxy-4-(trifluoromethyl)benzoyl]aminomethyl)phenyl]propanoic acid
CID 22494042
2-Butoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
CID 22494068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
The IUPAC name of ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate (CID 162548735) is ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate is CCOC(=O)C(O)Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1.
What is the InChIKey of ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
The InChIKey is GUKGCUPRNZHDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO5/c1-2-28-19(27)16(25)10-13-5-8-17-15(9-13)18(26)24(29-17)11-12-3-6-14(7-4-12)20(21,22)23/h3-9,16,25H,2,10-11H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate has a molecular weight of 409.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate is sourced from PubChem (CID 162548735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).