2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine

C23H21F3N2O — CID 58141786

IUPAC2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine
SMILESC=CCCOc1ccc(-c2ncc(CCc3ccc(C)c(F)c3F)cn2)c(F)c1
InChIInChI=1S/C23H21F3N2O/c1-3-4-11-29-18-9-10-19(20(24)12-18)23-27-13-16(14-28-23)6-8-17-7-5-15(2)21(25)22(17)26/h3,5,7,9-10,12-14H,1,4,6,8,11H2,2H3
InChIKeyHJAJEMAVKWKIBZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.61
Rot. Bonds8

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

2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine (PubChem CID 58141786) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine
PubChem CID58141786
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine
SMILESC=CCCOc1ccc(-c2ncc(CCc3ccc(C)c(F)c3F)cn2)c(F)c1
InChIInChI=1S/C23H21F3N2O/c1-3-4-11-29-18-9-10-19(20(24)12-18)23-27-13-16(14-28-23)6-8-17-7-5-15(2)21(25)22(17)26/h3,5,7,9-10,12-14H,1,4,6,8,11H2,2H3
InChIKeyHJAJEMAVKWKIBZ-UHFFFAOYSA-N
XLogP5.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2,3-difluoro-4-methylphenoxy)methyl]pyrimidine
CID 58141516
1-[2-[4-(4-but-3-enoxy-3-fluorophenyl)phenyl]ethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429787
2-[2,3-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]-5-propylpyrimidine
CID 118858566
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
2,3-difluoro-1-[(3-fluoro-4-methylphenoxy)methyl]-4-methylbenzene
CID 163577321
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2,3-difluoro-1-methyl-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69030505
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139874633
5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872667
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine?
The IUPAC name of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine (CID 58141786) is 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine.
What is the SMILES notation for 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine?
The canonical SMILES for 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine is C=CCCOc1ccc(-c2ncc(CCc3ccc(C)c(F)c3F)cn2)c(F)c1.
What is the InChIKey of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine?
The InChIKey is HJAJEMAVKWKIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c1-3-4-11-29-18-9-10-19(20(24)12-18)23-27-13-16(14-28-23)6-8-17-7-5-15(2)21(25)22(17)26/h3,5,7,9-10,12-14H,1,4,6,8,11H2,2H3.
What are the key properties of 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine?
2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine has a molecular weight of 398.43 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enoxy-2-fluorophenyl)-5-[2-(2,3-difluoro-4-methylphenyl)ethyl]pyrimidine is sourced from PubChem (CID 58141786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).