2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid

C22H21F2NO4 — CID 22399428

IUPAC2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2=CCN(C(=O)c3ccc(F)cc3F)CC2)c1)C(=O)O
InChIInChI=1S/C22H21F2NO4/c1-22(2,21(27)28)29-17-5-3-4-15(12-17)14-8-10-25(11-9-14)20(26)18-7-6-16(23)13-19(18)24/h3-8,12-13H,9-11H2,1-2H3,(H,27,28)
InChIKeyVFLBDINNSSONQG-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.14
Rot. Bonds5

About 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid

2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 22399428) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
PubChem CID22399428
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2=CCN(C(=O)c3ccc(F)cc3F)CC2)c1)C(=O)O
InChIInChI=1S/C22H21F2NO4/c1-22(2,21(27)28)29-17-5-3-4-15(12-17)14-8-10-25(11-9-14)20(26)18-7-6-16(23)13-19(18)24/h3-8,12-13H,9-11H2,1-2H3,(H,27,28)
InChIKeyVFLBDINNSSONQG-UHFFFAOYSA-N
XLogP4.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399096
propan-2-yl 2-[3-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-2-methylpropanoate
CID 22399375
2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399101
2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399126
(2-phenoxyphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 18284551
propan-2-yl 2-methyl-2-[3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]propanoate
CID 22399084
2-[3-[1-(naphthalene-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]acetic acid
CID 22399205
[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanone
CID 167809726
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 86948059
(2-methylsulfanylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 18106500
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 57336606

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid (CID 22399428) is 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(C2=CCN(C(=O)c3ccc(F)cc3F)CC2)c1)C(=O)O.
What is the InChIKey of 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is VFLBDINNSSONQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-22(2,21(27)28)29-17-5-3-4-15(12-17)14-8-10-25(11-9-14)20(26)18-7-6-16(23)13-19(18)24/h3-8,12-13H,9-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 401.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,4-difluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22399428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).