3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid

C21H14F2N2O5 — CID 23441835

IUPAC3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1nc(Oc2cccc(C#N)c2)c(F)c(C)c1F
InChIInChI=1S/C21H14F2N2O5/c1-11-17(22)19(29-14-5-3-4-12(8-14)10-24)25-20(18(11)23)30-16-9-13(21(26)27)6-7-15(16)28-2/h3-9H,1-2H3,(H,26,27)
InChIKeyDHNYWFNMTDZLNL-UHFFFAOYSA-N
MW412.35 g/mol
LogP4.83
Rot. Bonds6

About 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid

3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid (PubChem CID 23441835) has the molecular formula C21H14F2N2O5 and a molecular weight of 412.35 g/mol. Its IUPAC name is 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
PubChem CID23441835
Molecular FormulaC21H14F2N2O5
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC Name3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1nc(Oc2cccc(C#N)c2)c(F)c(C)c1F
InChIInChI=1S/C21H14F2N2O5/c1-11-17(22)19(29-14-5-3-4-12(8-14)10-24)25-20(18(11)23)30-16-9-13(21(26)27)6-7-15(16)28-2/h3-9H,1-2H3,(H,26,27)
InChIKeyDHNYWFNMTDZLNL-UHFFFAOYSA-N
XLogP4.83
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-hydroxybenzoic acid
CID 23441720
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N,4-trimethylbenzamide
CID 10993555
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-2-methylbenzamide
CID 70081497
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
4-methoxy-3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 23441640
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxymethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 56992082
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid (CID 23441835) is 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1Oc1nc(Oc2cccc(C#N)c2)c(F)c(C)c1F.
What is the InChIKey of 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
The InChIKey is DHNYWFNMTDZLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O5/c1-11-17(22)19(29-14-5-3-4-12(8-14)10-24)25-20(18(11)23)30-16-9-13(21(26)27)6-7-15(16)28-2/h3-9H,1-2H3,(H,26,27).
What are the key properties of 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid?
3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid has a molecular weight of 412.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-cyanophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid is sourced from PubChem (CID 23441835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).