2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine

C22H19F3N2O2 — CID 58141516

IUPAC2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine
SMILESC=CCCOc1ccc(-c2ncc(COc3ccc(C)c(F)c3F)cn2)c(F)c1
InChIInChI=1S/C22H19F3N2O2/c1-3-4-9-28-16-6-7-17(18(23)10-16)22-26-11-15(12-27-22)13-29-19-8-5-14(2)20(24)21(19)25/h3,5-8,10-12H,1,4,9,13H2,2H3
InChIKeyLNEQDVCEXVPJCV-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.40
Rot. Bonds8

About 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine

2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine (PubChem CID 58141516) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine.

Molecular Properties

Compound Name2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine
PubChem CID58141516
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine
SMILESC=CCCOc1ccc(-c2ncc(COc3ccc(C)c(F)c3F)cn2)c(F)c1
InChIInChI=1S/C22H19F3N2O2/c1-3-4-9-28-16-6-7-17(18(23)10-16)22-26-11-15(12-27-22)13-29-19-8-5-14(2)20(24)21(19)25/h3,5-8,10-12H,1,4,9,13H2,2H3
InChIKeyLNEQDVCEXVPJCV-UHFFFAOYSA-N
XLogP5.40
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine
CID 58141786
2,3-difluoro-1-[[4-(3-fluoro-4-pent-4-enoxyphenyl)phenyl]methoxy]-4-methylbenzene
CID 58140653
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
2,3-difluoro-1-methyl-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69030505
1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191513
1-butoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191516
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal
CID 134273661
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429715
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-methylpyrimidine
CID 143773181

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine?
The IUPAC name of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine (CID 58141516) is 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine.
What is the SMILES notation for 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine?
The canonical SMILES for 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine is C=CCCOc1ccc(-c2ncc(COc3ccc(C)c(F)c3F)cn2)c(F)c1.
What is the InChIKey of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine?
The InChIKey is LNEQDVCEXVPJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-3-4-9-28-16-6-7-17(18(23)10-16)22-26-11-15(12-27-22)13-29-19-8-5-14(2)20(24)21(19)25/h3,5-8,10-12H,1,4,9,13H2,2H3.
What are the key properties of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine?
2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine has a molecular weight of 400.40 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enoxy-2-fluorophenyl)-5-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine is sourced from PubChem (CID 58141516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).