[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate

C33H43FN2O3 — CID 18945871

IUPAC[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
SMILESCCCCCC(F)CCOc1ccc(-c2cnc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3)nc2)cc1
InChIInChI=1S/C33H43FN2O3/c1-5-6-7-11-29(34)20-21-38-30-16-12-26(13-17-30)28-22-35-32(36-23-28)27-14-18-31(19-15-27)39-33(37)25(4)10-8-9-24(2)3/h12-19,22-25,29H,5-11,20-21H2,1-4H3
InChIKeyGKAYYIJJGAIAPF-UHFFFAOYSA-N
MW534.72 g/mol
LogP8.87
Rot. Bonds16

About [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate

[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate (PubChem CID 18945871) has the molecular formula C33H43FN2O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate.

Molecular Properties

Compound Name[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
PubChem CID18945871
Molecular FormulaC33H43FN2O3
Molecular Weight534.72 g/mol
Exact Mass534.33
IUPAC Name[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
SMILESCCCCCC(F)CCOc1ccc(-c2cnc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3)nc2)cc1
InChIInChI=1S/C33H43FN2O3/c1-5-6-7-11-29(34)20-21-38-30-16-12-26(13-17-30)28-22-35-32(36-23-28)27-14-18-31(19-15-27)39-33(37)25(4)10-8-9-24(2)3/h12-19,22-25,29H,5-11,20-21H2,1-4H3
InChIKeyGKAYYIJJGAIAPF-UHFFFAOYSA-N
XLogP8.87
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
CID 19105702
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
The IUPAC name of [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate (CID 18945871) is [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate.
What is the SMILES notation for [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
The canonical SMILES for [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate is CCCCCC(F)CCOc1ccc(-c2cnc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3)nc2)cc1.
What is the InChIKey of [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
The InChIKey is GKAYYIJJGAIAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O3/c1-5-6-7-11-29(34)20-21-38-30-16-12-26(13-17-30)28-22-35-32(36-23-28)27-14-18-31(19-15-27)39-33(37)25(4)10-8-9-24(2)3/h12-19,22-25,29H,5-11,20-21H2,1-4H3.
What are the key properties of [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate?
[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate has a molecular weight of 534.72 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate is sourced from PubChem (CID 18945871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).