2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine

C44H58F2N2O2 — CID 59638879

IUPAC2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F
InChIInChI=1S/C44H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-31-49-42-28-25-37(33-40(42)45)23-24-39-35-47-44(48-36-39)30-27-38-26-29-43(41(46)34-38)50-32-22-20-18-16-14-12-10-8-6-4-2/h25-26,28-29,33-36H,3-22,31-32H2,1-2H3
InChIKeySHTRADKFWHWDGJ-UHFFFAOYSA-N
MW684.96 g/mol
LogP12.15
Rot. Bonds24

About 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine

2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine (PubChem CID 59638879) has the molecular formula C44H58F2N2O2 and a molecular weight of 684.96 g/mol. Its IUPAC name is 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine
PubChem CID59638879
Molecular FormulaC44H58F2N2O2
Molecular Weight684.96 g/mol
Exact Mass684.45
IUPAC Name2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F
InChIInChI=1S/C44H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-31-49-42-28-25-37(33-40(42)45)23-24-39-35-47-44(48-36-39)30-27-38-26-29-43(41(46)34-38)50-32-22-20-18-16-14-12-10-8-6-4-2/h25-26,28-29,33-36H,3-22,31-32H2,1-2H3
InChIKeySHTRADKFWHWDGJ-UHFFFAOYSA-N
XLogP12.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.96
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
3-fluoro-4-nonoxybenzonitrile
CID 107670423
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
4-dodecoxy-3-fluoroaniline
CID 63404209
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
CID 54468783

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine?
The IUPAC name of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine (CID 59638879) is 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine.
What is the SMILES notation for 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine?
The canonical SMILES for 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine is CCCCCCCCCCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.
What is the InChIKey of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine?
The InChIKey is SHTRADKFWHWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-31-49-42-28-25-37(33-40(42)45)23-24-39-35-47-44(48-36-39)30-27-38-26-29-43(41(46)34-38)50-32-22-20-18-16-14-12-10-8-6-4-2/h25-26,28-29,33-36H,3-22,31-32H2,1-2H3.
What are the key properties of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine?
2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine has a molecular weight of 684.96 g/mol, XLogP of 12.15, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine is sourced from PubChem (CID 59638879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).