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

C21H23ClFNO7 — CID 126650872

IUPAC2-[4-[5-chloro-2-(2-fluoroethoxy)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)ccc1OCCF
InChIInChI=1S/C21H23ClFNO7/c1-28-17-10-24-20(25)19(15(21(26)27)9-13-11-29-6-7-30-13)18(17)14-8-12(22)2-3-16(14)31-5-4-23/h2-3,8,10,13,15H,4-7,9,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyQCSVPGKMAQCFMC-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.03
Rot. Bonds9

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

2-[4-[5-chloro-2-(2-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid (PubChem CID 126650872) has the molecular formula C21H23ClFNO7 and a molecular weight of 455.87 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(2-fluoroethoxy)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-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid
PubChem CID126650872
Molecular FormulaC21H23ClFNO7
Molecular Weight455.87 g/mol
Exact Mass455.11
IUPAC Name2-[4-[5-chloro-2-(2-fluoroethoxy)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)ccc1OCCF
InChIInChI=1S/C21H23ClFNO7/c1-28-17-10-24-20(25)19(15(21(26)27)9-13-11-29-6-7-30-13)18(17)14-8-12(22)2-3-16(14)31-5-4-23/h2-3,8,10,13,15H,4-7,9,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyQCSVPGKMAQCFMC-UHFFFAOYSA-N
XLogP3.03
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
1-(5-chloro-2-methoxyphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one
CID 58838303
5-chloro-N-[3-(1,4-dioxan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899438
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
1-(5-chloro-2-methoxyphenyl)-2-(1,3-dioxolan-2-yl)ethanol
CID 103547438
2-(3,4-dimethoxyphenyl)-1-(1,4-dioxan-2-yl)ethanone
CID 62805451
2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406364
(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one
CID 45357098
(3R)-4-[2-(5-chloro-2-methoxyphenyl)acetyl]morpholine-3-carboxylic acid
CID 124513245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(2-fluoroethoxy)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-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid (CID 126650872) is 2-[4-[5-chloro-2-(2-fluoroethoxy)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-fluoroethoxy)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-fluoroethoxy)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)ccc1OCCF.
What is the InChIKey of 2-[4-[5-chloro-2-(2-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid?
The InChIKey is QCSVPGKMAQCFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO7/c1-28-17-10-24-20(25)19(15(21(26)27)9-13-11-29-6-7-30-13)18(17)14-8-12(22)2-3-16(14)31-5-4-23/h2-3,8,10,13,15H,4-7,9,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[5-chloro-2-(2-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid?
2-[4-[5-chloro-2-(2-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid has a molecular weight of 455.87 g/mol, XLogP of 3.03, 9 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-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid is sourced from PubChem (CID 126650872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).