5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine

C30H38F2N2O — CID 139670467

IUPAC5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC[C@@H](F)[C@H](F)CCC)cc3)cn2)cc1
InChIInChI=1S/C30H38F2N2O/c1-3-5-6-7-8-9-11-23-12-14-25(15-13-23)30-33-20-26(21-34-30)24-16-18-27(19-17-24)35-22-29(32)28(31)10-4-2/h12-21,28-29H,3-11,22H2,1-2H3/t28-,29-/m1/s1
InChIKeyKAKHNOCRCFYKIX-FQLXRVMXSA-N
MW480.64 g/mol
LogP8.57
Rot. Bonds15

About 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine

5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine (PubChem CID 139670467) has the molecular formula C30H38F2N2O and a molecular weight of 480.64 g/mol. Its IUPAC name is 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
PubChem CID139670467
Molecular FormulaC30H38F2N2O
Molecular Weight480.64 g/mol
Exact Mass480.30
IUPAC Name5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC[C@@H](F)[C@H](F)CCC)cc3)cn2)cc1
InChIInChI=1S/C30H38F2N2O/c1-3-5-6-7-8-9-11-23-12-14-25(15-13-23)30-33-20-26(21-34-30)24-16-18-27(19-17-24)35-22-29(32)28(31)10-4-2/h12-21,28-29H,3-11,22H2,1-2H3/t28-,29-/m1/s1
InChIKeyKAKHNOCRCFYKIX-FQLXRVMXSA-N
XLogP8.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 58.57
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-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
CID 54492448
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
CID 18697117

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine?
The IUPAC name of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine (CID 139670467) is 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine?
The canonical SMILES for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine is CCCCCCCCc1ccc(-c2ncc(-c3ccc(OC[C@@H](F)[C@H](F)CCC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine?
The InChIKey is KAKHNOCRCFYKIX-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H38F2N2O/c1-3-5-6-7-8-9-11-23-12-14-25(15-13-23)30-33-20-26(21-34-30)24-16-18-27(19-17-24)35-22-29(32)28(31)10-4-2/h12-21,28-29H,3-11,22H2,1-2H3/t28-,29-/m1/s1.
What are the key properties of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine?
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine has a molecular weight of 480.64 g/mol, XLogP of 8.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 139670467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).