methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate

C24H20F3NO5 — CID 66798171

IUPACmethyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C(=O)c1ncccc1OCc1ccc(OC)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H20F3NO5/c1-31-16-11-9-15(10-12-16)14-33-19-8-5-13-28-21(19)22(29)20(23(30)32-2)17-6-3-4-7-18(17)24(25,26)27/h3-13,20H,14H2,1-2H3
InChIKeyDCYHTTFTGCVUFP-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.83
Rot. Bonds8

About methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate

methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 66798171) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID66798171
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Namemethyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C(=O)c1ncccc1OCc1ccc(OC)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H20F3NO5/c1-31-16-11-9-15(10-12-16)14-33-19-8-5-13-28-21(19)22(29)20(23(30)32-2)17-6-3-4-7-18(17)24(25,26)27/h3-13,20H,14H2,1-2H3
InChIKeyDCYHTTFTGCVUFP-UHFFFAOYSA-N
XLogP4.83
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate (CID 66798171) is methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate is COC(=O)C(C(=O)c1ncccc1OCc1ccc(OC)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DCYHTTFTGCVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-31-16-11-9-15(10-12-16)14-33-19-8-5-13-28-21(19)22(29)20(23(30)32-2)17-6-3-4-7-18(17)24(25,26)27/h3-13,20H,14H2,1-2H3.
What are the key properties of methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate?
methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 459.42 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 66798171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).