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

C30H37FN2O2 — CID 139639893

IUPAC[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCc1cnc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCC)cc2)nc1
InChIInChI=1S/C30H37FN2O2/c1-4-6-8-9-13-23-21-32-28(33-22-23)27-15-11-10-14-26(27)24-16-18-25(19-17-24)35-29(34)30(3,31)20-12-7-5-2/h10-11,14-19,21-22H,4-9,12-13,20H2,1-3H3
InChIKeyHQACOMFJKHTPJN-UHFFFAOYSA-N
MW476.64 g/mol
LogP8.15
Rot. Bonds13

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

[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate (PubChem CID 139639893) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate.

Molecular Properties

Compound Name[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
PubChem CID139639893
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCc1cnc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCC)cc2)nc1
InChIInChI=1S/C30H37FN2O2/c1-4-6-8-9-13-23-21-32-28(33-22-23)27-15-11-10-14-26(27)24-16-18-25(19-17-24)35-29(34)30(3,31)20-12-7-5-2/h10-11,14-19,21-22H,4-9,12-13,20H2,1-3H3
InChIKeyHQACOMFJKHTPJN-UHFFFAOYSA-N
XLogP8.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
CID 139639871
[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639845
[4-[2-(5-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639817
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639892
[4-[2-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639796
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
CID 139639858
[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate
CID 139639873
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639790
[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
CID 139639854
[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639850
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
CID 139648061

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
The IUPAC name of [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate (CID 139639893) is [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate.
What is the SMILES notation for [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
The canonical SMILES for [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate is CCCCCCc1cnc(-c2ccccc2-c2ccc(OC(=O)C(C)(F)CCCCC)cc2)nc1.
What is the InChIKey of [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
The InChIKey is HQACOMFJKHTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-4-6-8-9-13-23-21-32-28(33-22-23)27-15-11-10-14-26(27)24-16-18-25(19-17-24)35-29(34)30(3,31)20-12-7-5-2/h10-11,14-19,21-22H,4-9,12-13,20H2,1-3H3.
What are the key properties of [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate?
[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate has a molecular weight of 476.64 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate is sourced from PubChem (CID 139639893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).