4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid

C17H18ClFN2O4 — CID 121447359

IUPAC4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid
SMILESCC(C)Oc1cncc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C17H18ClFN2O4/c1-10(2)25-15-9-20-8-14(21-15)11-6-12(18)17(13(19)7-11)24-5-3-4-16(22)23/h6-10H,3-5H2,1-2H3,(H,22,23)
InChIKeyVQYZVCNWZWSCQP-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.97
Rot. Bonds8

About 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid

4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid (PubChem CID 121447359) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid
PubChem CID121447359
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid
SMILESCC(C)Oc1cncc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C17H18ClFN2O4/c1-10(2)25-15-9-20-8-14(21-15)11-6-12(18)17(13(19)7-11)24-5-3-4-16(22)23/h6-10H,3-5H2,1-2H3,(H,22,23)
InChIKeyVQYZVCNWZWSCQP-UHFFFAOYSA-N
XLogP3.97
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid with MolForge

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Related Compounds

2-[[4-(6-Cyclobutyloxypyrazin-2-yl)-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 121447183
4-[2-Chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid
CID 121447192
4-[4-(6-Cyclobutyloxypyrazin-2-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447263
4-[2-Chloro-6-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenoxy]butanoic acid
CID 121447327
4-[2-Chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid
CID 121447330
4-[2-Chloro-4-[6-(cyclopropylmethoxy)-4-methyl-2-pyridinyl]-6-fluorophenoxy]butanoic acid
CID 121447348
4-[2-Chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
CID 121447350
4-[4-[6-(Cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenoxy]butanoic acid
CID 121447354
4-[2-Chloro-4-(6-cyclobutyloxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid
CID 121447356
4-[2-Chloro-4-[6-(cyclopropylmethoxy)pyrazin-2-yl]-6-fluorophenoxy]butanoic acid
CID 121447357
4-[2-Chloro-4-(6-ethoxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid
CID 121447530
2-[[4-[6-(Cyclopropylmethoxy)pyrazin-2-yl]-2,6-difluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 121447488

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid (CID 121447359) is 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid is CC(C)Oc1cncc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1.
What is the InChIKey of 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid?
The InChIKey is VQYZVCNWZWSCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c1-10(2)25-15-9-20-8-14(21-15)11-6-12(18)17(13(19)7-11)24-5-3-4-16(22)23/h6-10H,3-5H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid?
4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid has a molecular weight of 368.79 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid is sourced from PubChem (CID 121447359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).