4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid

C18H18ClFN2O4 — CID 121447114

IUPAC4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2nccc(OCC3CC3)n2)cc1Cl
InChIInChI=1S/C18H18ClFN2O4/c19-13-8-12(9-14(20)17(13)25-7-1-2-16(23)24)18-21-6-5-15(22-18)26-10-11-3-4-11/h5-6,8-9,11H,1-4,7,10H2,(H,23,24)
InChIKeyAOUVVTRGLCUFQY-UHFFFAOYSA-N
MW380.80 g/mol
LogP3.97
Rot. Bonds9

About 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid (PubChem CID 121447114) has the molecular formula C18H18ClFN2O4 and a molecular weight of 380.80 g/mol. Its IUPAC name is 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
PubChem CID121447114
Molecular FormulaC18H18ClFN2O4
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2nccc(OCC3CC3)n2)cc1Cl
InChIInChI=1S/C18H18ClFN2O4/c19-13-8-12(9-14(20)17(13)25-7-1-2-16(23)24)18-21-6-5-15(22-18)26-10-11-3-4-11/h5-6,8-9,11H,1-4,7,10H2,(H,23,24)
InChIKeyAOUVVTRGLCUFQY-UHFFFAOYSA-N
XLogP3.97
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid (CID 121447114) is 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2nccc(OCC3CC3)n2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
The InChIKey is AOUVVTRGLCUFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4/c19-13-8-12(9-14(20)17(13)25-7-1-2-16(23)24)18-21-6-5-15(22-18)26-10-11-3-4-11/h5-6,8-9,11H,1-4,7,10H2,(H,23,24).
What are the key properties of 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid has a molecular weight of 380.80 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).