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

C24H34F2N2O2 — CID 18658272

IUPAC5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
SMILESCCCCCCCCOc1ncc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)cc2)cn1
InChIInChI=1S/C24H34F2N2O2/c1-3-5-6-7-8-9-15-29-24-27-16-20(17-28-24)19-11-13-21(14-12-19)30-18-23(26)22(25)10-4-2/h11-14,16-17,22-23H,3-10,15,18H2,1-2H3/t22-,23-/m1/s1
InChIKeyWQCJYAMQCOGJAY-DHIUTWEWSA-N
MW420.54 g/mol
LogP6.74
Rot. Bonds15

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

5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine (PubChem CID 18658272) has the molecular formula C24H34F2N2O2 and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine.

Molecular Properties

Compound Name5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
PubChem CID18658272
Molecular FormulaC24H34F2N2O2
Molecular Weight420.54 g/mol
Exact Mass420.26
IUPAC Name5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
SMILESCCCCCCCCOc1ncc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)cc2)cn1
InChIInChI=1S/C24H34F2N2O2/c1-3-5-6-7-8-9-15-29-24-27-16-20(17-28-24)19-11-13-21(14-12-19)30-18-23(26)22(25)10-4-2/h11-14,16-17,22-23H,3-10,15,18H2,1-2H3/t22-,23-/m1/s1
InChIKeyWQCJYAMQCOGJAY-DHIUTWEWSA-N
XLogP6.74
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 58823313
11-[4-[2-[(2R,3S)-2,3-difluorohexoxy]pyrimidin-5-yl]phenoxy]undecyl-[[dimethyl(trimethylsilylmethyl)silyl]methyl]-dimethylsilane
CID 122231220
5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
CID 101074691
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
CID 139672863
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine?
The IUPAC name of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine (CID 18658272) is 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine.
What is the SMILES notation for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine?
The canonical SMILES for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine is CCCCCCCCOc1ncc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)cc2)cn1.
What is the InChIKey of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine?
The InChIKey is WQCJYAMQCOGJAY-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H34F2N2O2/c1-3-5-6-7-8-9-15-29-24-27-16-20(17-28-24)19-11-13-21(14-12-19)30-18-23(26)22(25)10-4-2/h11-14,16-17,22-23H,3-10,15,18H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine?
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine has a molecular weight of 420.54 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine is sourced from PubChem (CID 18658272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).