2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine

C35H49FN2O3 — CID 102431433

IUPAC2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
SMILESCCCCCCCCCCCOc1ccc(-c2ncc(Oc3ccc(O[C@@H](C)CCCCCC)cc3)cn2)c(F)c1
InChIInChI=1S/C35H49FN2O3/c1-4-6-8-10-11-12-13-14-16-24-39-31-22-23-33(34(36)25-31)35-37-26-32(27-38-35)41-30-20-18-29(19-21-30)40-28(3)17-15-9-7-5-2/h18-23,25-28H,4-17,24H2,1-3H3/t28-/m0/s1
InChIKeyMLXGRRURWHSFFN-NDEPHWFRSA-N
MW564.79 g/mol
LogP10.72
Rot. Bonds21

About 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine

2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine (PubChem CID 102431433) has the molecular formula C35H49FN2O3 and a molecular weight of 564.79 g/mol. Its IUPAC name is 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine.

Molecular Properties

Compound Name2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
PubChem CID102431433
Molecular FormulaC35H49FN2O3
Molecular Weight564.79 g/mol
Exact Mass564.37
IUPAC Name2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
SMILESCCCCCCCCCCCOc1ccc(-c2ncc(Oc3ccc(O[C@@H](C)CCCCCC)cc3)cn2)c(F)c1
InChIInChI=1S/C35H49FN2O3/c1-4-6-8-10-11-12-13-14-16-24-39-31-22-23-33(34(36)25-31)35-37-26-32(27-38-35)41-30-20-18-29(19-21-30)40-28(3)17-15-9-7-5-2/h18-23,25-28H,4-17,24H2,1-3H3/t28-/m0/s1
InChIKeyMLXGRRURWHSFFN-NDEPHWFRSA-N
XLogP10.72
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
CID 14766271
7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol
CID 57075266
2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine
CID 14817238
2-(2-fluoro-4-hexoxyphenyl)-5-propylpyridine
CID 19101298
2-(2-fluoro-4-octoxyphenyl)-5-propylpyridine
CID 19101199
2-(2-fluoro-4-octoxyphenyl)-5-methylpyridine
CID 19768408
2-(2-fluoro-4-pentoxyphenyl)-5-methylpyridine
CID 19101340
2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine
CID 67865092
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine?
The IUPAC name of 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine (CID 102431433) is 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine.
What is the SMILES notation for 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine?
The canonical SMILES for 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine is CCCCCCCCCCCOc1ccc(-c2ncc(Oc3ccc(O[C@@H](C)CCCCCC)cc3)cn2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine?
The InChIKey is MLXGRRURWHSFFN-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H49FN2O3/c1-4-6-8-10-11-12-13-14-16-24-39-31-22-23-33(34(36)25-31)35-37-26-32(27-38-35)41-30-20-18-29(19-21-30)40-28(3)17-15-9-7-5-2/h18-23,25-28H,4-17,24H2,1-3H3/t28-/m0/s1.
What are the key properties of 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine?
2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine has a molecular weight of 564.79 g/mol, XLogP of 10.72, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine is sourced from PubChem (CID 102431433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).