2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

C20H19ClFNO4 — CID 121447485

IUPAC2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1c(F)cc(-c2cccc(OC3CCC3)n2)cc1Cl
InChIInChI=1S/C20H19ClFNO4/c21-15-8-11(17-5-2-6-18(23-17)27-13-3-1-4-13)9-16(22)19(15)26-10-12-7-14(12)20(24)25/h2,5-6,8-9,12-14H,1,3-4,7,10H2,(H,24,25)
InChIKeyHRJUHVVQHXTHBS-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.57
Rot. Bonds7

About 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 121447485) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID121447485
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1c(F)cc(-c2cccc(OC3CCC3)n2)cc1Cl
InChIInChI=1S/C20H19ClFNO4/c21-15-8-11(17-5-2-6-18(23-17)27-13-3-1-4-13)9-16(22)19(15)26-10-12-7-14(12)20(24)25/h2,5-6,8-9,12-14H,1,3-4,7,10H2,(H,24,25)
InChIKeyHRJUHVVQHXTHBS-UHFFFAOYSA-N
XLogP4.57
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (CID 121447485) is 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1COc1c(F)cc(-c2cccc(OC3CCC3)n2)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HRJUHVVQHXTHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c21-15-8-11(17-5-2-6-18(23-17)27-13-3-1-4-13)9-16(22)19(15)26-10-12-7-14(12)20(24)25/h2,5-6,8-9,12-14H,1,3-4,7,10H2,(H,24,25).
What are the key properties of 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 391.83 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121447485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).