[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate

C30H36F2N2O3 — CID 139777774

IUPAC[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
SMILESCCCCC[C@H](F)COc1ccc(-c2ncc(-c3ccc(OC(=O)[C@@](C)(F)CCCC)cc3)cn2)cc1
InChIInChI=1S/C30H36F2N2O3/c1-4-6-8-9-25(31)21-36-26-14-12-23(13-15-26)28-33-19-24(20-34-28)22-10-16-27(17-11-22)37-29(35)30(3,32)18-7-5-2/h10-17,19-20,25H,4-9,18,21H2,1-3H3/t25-,30-/m0/s1
InChIKeyIBNMGCJWVUOCLF-QCDSWUKFSA-N
MW510.63 g/mol
LogP7.93
Rot. Bonds14

About [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate

[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate (PubChem CID 139777774) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
PubChem CID139777774
Molecular FormulaC30H36F2N2O3
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
SMILESCCCCC[C@H](F)COc1ccc(-c2ncc(-c3ccc(OC(=O)[C@@](C)(F)CCCC)cc3)cn2)cc1
InChIInChI=1S/C30H36F2N2O3/c1-4-6-8-9-25(31)21-36-26-14-12-23(13-15-26)28-33-19-24(20-34-28)22-10-16-27(17-11-22)37-29(35)30(3,32)18-7-5-2/h10-17,19-20,25H,4-9,18,21H2,1-3H3/t25-,30-/m0/s1
InChIKeyIBNMGCJWVUOCLF-QCDSWUKFSA-N
XLogP7.93
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 ≤ 57.93
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-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
CID 102594769
[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
CID 139777720
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204
[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
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
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate?
The IUPAC name of [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate (CID 139777774) is [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate?
The canonical SMILES for [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate is CCCCC[C@H](F)COc1ccc(-c2ncc(-c3ccc(OC(=O)[C@@](C)(F)CCCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate?
The InChIKey is IBNMGCJWVUOCLF-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c1-4-6-8-9-25(31)21-36-26-14-12-23(13-15-26)28-33-19-24(20-34-28)22-10-16-27(17-11-22)37-29(35)30(3,32)18-7-5-2/h10-17,19-20,25H,4-9,18,21H2,1-3H3/t25-,30-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate?
[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate has a molecular weight of 510.63 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate is sourced from PubChem (CID 139777774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).