5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine

C30H46F2N2O — CID 18697106

IUPAC5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(F)CCCCC)cn2)cc1
InChIInChI=1S/C30H46F2N2O/c1-3-5-7-8-9-11-13-25-17-19-26(20-18-25)30-33-23-29(24-34-30)35-22-21-28(32)16-12-15-27(31)14-10-6-4-2/h17-20,23-24,27-28H,3-16,21-22H2,1-2H3
InChIKeyBEPYEZRIBIBTLF-UHFFFAOYSA-N
MW488.71 g/mol
LogP9.24
Rot. Bonds20

About 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine

5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine (PubChem CID 18697106) has the molecular formula C30H46F2N2O and a molecular weight of 488.71 g/mol. Its IUPAC name is 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
PubChem CID18697106
Molecular FormulaC30H46F2N2O
Molecular Weight488.71 g/mol
Exact Mass488.36
IUPAC Name5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(F)CCCCC)cn2)cc1
InChIInChI=1S/C30H46F2N2O/c1-3-5-7-8-9-11-13-25-17-19-26(20-18-25)30-33-23-29(24-34-30)35-22-21-28(32)16-12-15-27(31)14-10-6-4-2/h17-20,23-24,27-28H,3-16,21-22H2,1-2H3
InChIKeyBEPYEZRIBIBTLF-UHFFFAOYSA-N
XLogP9.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 59.24
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

5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 139808152
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
5-(3-fluoro-5-methyldecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697001
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313

Frequently Asked Questions

What is the IUPAC name of 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine?
The IUPAC name of 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine (CID 18697106) is 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine?
The canonical SMILES for 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine is CCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(F)CCCCC)cn2)cc1.
What is the InChIKey of 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine?
The InChIKey is BEPYEZRIBIBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2N2O/c1-3-5-7-8-9-11-13-25-17-19-26(20-18-25)30-33-23-29(24-34-30)35-22-21-28(32)16-12-15-27(31)14-10-6-4-2/h17-20,23-24,27-28H,3-16,21-22H2,1-2H3.
What are the key properties of 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine?
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine has a molecular weight of 488.71 g/mol, XLogP of 9.24, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 18697106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).