2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine

C31H41FN2O — CID 14817238

IUPAC2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCCC(C)CC)cc3F)nc2)cc1
InChIInChI=1S/C31H41FN2O/c1-4-6-7-8-9-10-13-25-14-16-26(17-15-25)27-22-33-31(34-23-27)29-19-18-28(21-30(29)32)35-20-11-12-24(3)5-2/h14-19,21-24H,4-13,20H2,1-3H3
InChIKeyYXHJSIFHYYJVNR-UHFFFAOYSA-N
MW476.68 g/mol
LogP9.06
Rot. Bonds15

About 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine

2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine (PubChem CID 14817238) has the molecular formula C31H41FN2O and a molecular weight of 476.68 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine
PubChem CID14817238
Molecular FormulaC31H41FN2O
Molecular Weight476.68 g/mol
Exact Mass476.32
IUPAC Name2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCCC(C)CC)cc3F)nc2)cc1
InChIInChI=1S/C31H41FN2O/c1-4-6-7-8-9-10-13-25-14-16-26(17-15-25)27-22-33-31(34-23-27)29-19-18-28(21-30(29)32)35-20-11-12-24(3)5-2/h14-19,21-24H,4-13,20H2,1-3H3
InChIKeyYXHJSIFHYYJVNR-UHFFFAOYSA-N
XLogP9.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248151
1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248140
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine?
The IUPAC name of 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine (CID 14817238) is 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine?
The canonical SMILES for 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine is CCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCCC(C)CC)cc3F)nc2)cc1.
What is the InChIKey of 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine?
The InChIKey is YXHJSIFHYYJVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O/c1-4-6-7-8-9-10-13-25-14-16-26(17-15-25)27-22-33-31(34-23-27)29-19-18-28(21-30(29)32)35-20-11-12-24(3)5-2/h14-19,21-24H,4-13,20H2,1-3H3.
What are the key properties of 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine?
2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine has a molecular weight of 476.68 g/mol, XLogP of 9.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 14817238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).