2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid

C21H21ClF3NO7 — CID 126650898

IUPAC2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid
SMILESCOc1c[nH]c(=O)c(C(CC2COCCO2)C(=O)O)c1-c1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C21H21ClF3NO7/c1-30-16-8-26-19(27)18(14(20(28)29)7-12-9-31-4-5-32-12)17(16)13-6-11(22)2-3-15(13)33-10-21(23,24)25/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3,(H,26,27)(H,28,29)
InChIKeyVLMCWYAKBPJDIP-UHFFFAOYSA-N
MW491.85 g/mol
LogP3.62
Rot. Bonds8

About 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid

2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid (PubChem CID 126650898) has the molecular formula C21H21ClF3NO7 and a molecular weight of 491.85 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid
PubChem CID126650898
Molecular FormulaC21H21ClF3NO7
Molecular Weight491.85 g/mol
Exact Mass491.10
IUPAC Name2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid
SMILESCOc1c[nH]c(=O)c(C(CC2COCCO2)C(=O)O)c1-c1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C21H21ClF3NO7/c1-30-16-8-26-19(27)18(14(20(28)29)7-12-9-31-4-5-32-12)17(16)13-6-11(22)2-3-15(13)33-10-21(23,24)25/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3,(H,26,27)(H,28,29)
InChIKeyVLMCWYAKBPJDIP-UHFFFAOYSA-N
XLogP3.62
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid with MolForge

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Related Compounds

2-[4-[5-chloro-2-(2-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid
CID 126650872
5-[[2-[4-[5-chloro-2-(2-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoyl]amino]pyridine-2-carboxamide
CID 126651279
methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate
CID 126650886
4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid
CID 160717890
tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate
CID 135316045
methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2R)-oxan-2-yl]-2-oxobutyl]benzoate
CID 159517725
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-oxoazanium
CID 154675748
5-chloro-N-[3-(1,4-dioxan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899438
3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66940838
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-1-[1-(1,4-dioxan-2-yl)-3-oxo-4-(6-propanoyl-3-pyridinyl)butan-2-yl]-5-methoxypyridin-2-one
CID 153113058

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid?
The IUPAC name of 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid (CID 126650898) is 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid.
What is the SMILES notation for 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid?
The canonical SMILES for 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid is COc1c[nH]c(=O)c(C(CC2COCCO2)C(=O)O)c1-c1cc(Cl)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid?
The InChIKey is VLMCWYAKBPJDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO7/c1-30-16-8-26-19(27)18(14(20(28)29)7-12-9-31-4-5-32-12)17(16)13-6-11(22)2-3-15(13)33-10-21(23,24)25/h2-3,6,8,12,14H,4-5,7,9-10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid?
2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid has a molecular weight of 491.85 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid is sourced from PubChem (CID 126650898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).