5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid

C22H18Cl2FNO3 — CID 118353897

IUPAC5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2C=C(Oc3cc(Cl)cc(Cl)c3)C=CC2)cc1F
InChIInChI=1S/C22H18Cl2FNO3/c23-15-7-16(24)9-18(8-15)29-17-2-1-5-26(12-17)11-14-6-21(25)20(22(27)28)10-19(14)13-3-4-13/h1-2,6-10,12-13H,3-5,11H2,(H,27,28)
InChIKeyMTWIYINILXLMGV-UHFFFAOYSA-N
MW434.29 g/mol
LogP6.00
Rot. Bonds6

About 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118353897) has the molecular formula C22H18Cl2FNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118353897
Molecular FormulaC22H18Cl2FNO3
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2C=C(Oc3cc(Cl)cc(Cl)c3)C=CC2)cc1F
InChIInChI=1S/C22H18Cl2FNO3/c23-15-7-16(24)9-18(8-15)29-17-2-1-5-26(12-17)11-14-6-21(25)20(22(27)28)10-19(14)13-3-4-13/h1-2,6-10,12-13H,3-5,11H2,(H,27,28)
InChIKeyMTWIYINILXLMGV-UHFFFAOYSA-N
XLogP6.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
CID 118353727
5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120457
cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
CID 126636594
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 118120756
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
CID 144996074
tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
CID 146461988

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid (CID 118353897) is 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2C=C(Oc3cc(Cl)cc(Cl)c3)C=CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is MTWIYINILXLMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FNO3/c23-15-7-16(24)9-18(8-15)29-17-2-1-5-26(12-17)11-14-6-21(25)20(22(27)28)10-19(14)13-3-4-13/h1-2,6-10,12-13H,3-5,11H2,(H,27,28).
What are the key properties of 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 434.29 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118353897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).