[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate

C30H36F2N2O3 — CID 102047449

IUPAC[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCCC)cc3)cn2)c(F)c1
InChIInChI=1S/C30H36F2N2O3/c1-4-6-8-10-18-36-25-15-16-26(27(31)19-25)28-33-20-23(21-34-28)22-11-13-24(14-12-22)37-29(35)30(3,32)17-9-7-5-2/h11-16,19-21H,4-10,17-18H2,1-3H3
InChIKeyWBIZUCPZDUWRAK-UHFFFAOYSA-N
MW510.63 g/mol
LogP8.12
Rot. Bonds14

About [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate

[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate (PubChem CID 102047449) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate.

Molecular Properties

Compound Name[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
PubChem CID102047449
Molecular FormulaC30H36F2N2O3
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCCC)cc3)cn2)c(F)c1
InChIInChI=1S/C30H36F2N2O3/c1-4-6-8-10-18-36-25-15-16-26(27(31)19-25)28-33-20-23(21-34-28)22-11-13-24(14-12-22)37-29(35)30(3,32)17-9-7-5-2/h11-16,19-21H,4-10,17-18H2,1-3H3
InChIKeyWBIZUCPZDUWRAK-UHFFFAOYSA-N
XLogP8.12
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 58.12
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-fluoro-2-methylheptanoate
CID 15745204
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
CID 102594769
[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate
CID 139794389
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
CID 139777720
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
CID 139648061
[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
CID 139639893
[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639845

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
The IUPAC name of [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate (CID 102047449) is [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate.
What is the SMILES notation for [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
The canonical SMILES for [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate is CCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCCC)cc3)cn2)c(F)c1.
What is the InChIKey of [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
The InChIKey is WBIZUCPZDUWRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c1-4-6-8-10-18-36-25-15-16-26(27(31)19-25)28-33-20-23(21-34-28)22-11-13-24(14-12-22)37-29(35)30(3,32)17-9-7-5-2/h11-16,19-21H,4-10,17-18H2,1-3H3.
What are the key properties of [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate has a molecular weight of 510.63 g/mol, XLogP of 8.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate is sourced from PubChem (CID 102047449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).