methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate

C25H25FN2O3 — CID 118326531

IUPACmethyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2cnc(C3CC3)nc2)cc1
InChIInChI=1S/C25H25FN2O3/c1-30-24(29)4-2-3-17-5-10-22(11-6-17)31-16-19-13-21(26)9-12-23(19)20-14-27-25(28-15-20)18-7-8-18/h5-6,9-15,18H,2-4,7-8,16H2,1H3
InChIKeyXYJYTYCJZXYYAJ-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.23
Rot. Bonds9

About methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate

methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate (PubChem CID 118326531) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate
PubChem CID118326531
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Namemethyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2cnc(C3CC3)nc2)cc1
InChIInChI=1S/C25H25FN2O3/c1-30-24(29)4-2-3-17-5-10-22(11-6-17)31-16-19-13-21(26)9-12-23(19)20-14-27-25(28-15-20)18-7-8-18/h5-6,9-15,18H,2-4,7-8,16H2,1H3
InChIKeyXYJYTYCJZXYYAJ-UHFFFAOYSA-N
XLogP5.23
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate (CID 118326531) is methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate is COC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2cnc(C3CC3)nc2)cc1.
What is the InChIKey of methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate?
The InChIKey is XYJYTYCJZXYYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-30-24(29)4-2-3-17-5-10-22(11-6-17)31-16-19-13-21(26)9-12-23(19)20-14-27-25(28-15-20)18-7-8-18/h5-6,9-15,18H,2-4,7-8,16H2,1H3.
What are the key properties of methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate?
methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate has a molecular weight of 420.48 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(2-cyclopropylpyrimidin-5-yl)-5-fluorophenyl]methoxy]phenyl]butanoate is sourced from PubChem (CID 118326531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).