5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid

C17H13ClF3NO4 — CID 66669017

IUPAC5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid
SMILESCC(F)(F)Oc1nc(C2CC2)ccc1Oc1cc(F)c(C(=O)O)cc1Cl
InChIInChI=1S/C17H13ClF3NO4/c1-17(20,21)26-15-13(5-4-12(22-15)8-2-3-8)25-14-7-11(19)9(16(23)24)6-10(14)18/h4-8H,2-3H2,1H3,(H,23,24)
InChIKeyQRMYKHLUBWQLBK-UHFFFAOYSA-N
MW387.74 g/mol
LogP5.23
Rot. Bonds6

About 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid

5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid (PubChem CID 66669017) has the molecular formula C17H13ClF3NO4 and a molecular weight of 387.74 g/mol. Its IUPAC name is 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid
PubChem CID66669017
Molecular FormulaC17H13ClF3NO4
Molecular Weight387.74 g/mol
Exact Mass387.05
IUPAC Name5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid
SMILESCC(F)(F)Oc1nc(C2CC2)ccc1Oc1cc(F)c(C(=O)O)cc1Cl
InChIInChI=1S/C17H13ClF3NO4/c1-17(20,21)26-15-13(5-4-12(22-15)8-2-3-8)25-14-7-11(19)9(16(23)24)6-10(14)18/h4-8H,2-3H2,1H3,(H,23,24)
InChIKeyQRMYKHLUBWQLBK-UHFFFAOYSA-N
XLogP5.23
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.74
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-cyclopropyl-8-fluoroquinoline-4-carboxylic acid
CID 60984950
5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118648847
6-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 118445756
(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate
CID 58046317
5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169249254
4-[2-chloro-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 147206874
(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate
CID 58042382
4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 140665983
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
5-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-2-fluorobenzoic acid
CID 122485893
5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid
CID 123473160
6-chloro-2-(2,4-dichlorophenoxy)pyridine-3-carboxylic acid
CID 63376846

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid (CID 66669017) is 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid is CC(F)(F)Oc1nc(C2CC2)ccc1Oc1cc(F)c(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid?
The InChIKey is QRMYKHLUBWQLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO4/c1-17(20,21)26-15-13(5-4-12(22-15)8-2-3-8)25-14-7-11(19)9(16(23)24)6-10(14)18/h4-8H,2-3H2,1H3,(H,23,24).
What are the key properties of 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid?
5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid has a molecular weight of 387.74 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 66669017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).