ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate

C21H22F3NO5 — CID 22493892

IUPACethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)C(O)Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3NO5/c1-3-30-20(28)17(26)11-14-6-9-18(29-2)16(10-14)19(27)25-12-13-4-7-15(8-5-13)21(22,23)24/h4-10,17,26H,3,11-12H2,1-2H3,(H,25,27)
InChIKeyAFZPKHFETGLKHK-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.11
Rot. Bonds8

About ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate

ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (PubChem CID 22493892) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
PubChem CID22493892
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Nameethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)C(O)Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3NO5/c1-3-30-20(28)17(26)11-14-6-9-18(29-2)16(10-14)19(27)25-12-13-4-7-15(8-5-13)21(22,23)24/h4-10,17,26H,3,11-12H2,1-2H3,(H,25,27)
InChIKeyAFZPKHFETGLKHK-UHFFFAOYSA-N
XLogP3.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The IUPAC name of ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (CID 22493892) is ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is CCOC(=O)C(O)Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
The InChIKey is AFZPKHFETGLKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-3-30-20(28)17(26)11-14-6-9-18(29-2)16(10-14)19(27)25-12-13-4-7-15(8-5-13)21(22,23)24/h4-10,17,26H,3,11-12H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate?
ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate has a molecular weight of 425.40 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate is sourced from PubChem (CID 22493892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).