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

C30H37FN2O3 — CID 15745204

IUPAC[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCCC)cc3)cn2)cc1
InChIInChI=1S/C30H37FN2O3/c1-4-6-8-10-20-35-26-15-13-24(14-16-26)28-32-21-25(22-33-28)23-11-17-27(18-12-23)36-29(34)30(3,31)19-9-7-5-2/h11-18,21-22H,4-10,19-20H2,1-3H3
InChIKeyFGZKVJRHQQNABH-UHFFFAOYSA-N
MW492.64 g/mol
LogP7.98
Rot. Bonds14

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

[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate (PubChem CID 15745204) has the molecular formula C30H37FN2O3 and a molecular weight of 492.64 g/mol. Its IUPAC name is [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate.

Molecular Properties

Compound Name[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
PubChem CID15745204
Molecular FormulaC30H37FN2O3
Molecular Weight492.64 g/mol
Exact Mass492.28
IUPAC Name[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCCC)cc3)cn2)cc1
InChIInChI=1S/C30H37FN2O3/c1-4-6-8-10-20-35-26-15-13-24(14-16-26)28-32-21-25(22-33-28)23-11-17-27(18-12-23)36-29(34)30(3,31)19-9-7-5-2/h11-18,21-22H,4-10,19-20H2,1-3H3
InChIKeyFGZKVJRHQQNABH-UHFFFAOYSA-N
XLogP7.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.98
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[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-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
CID 102594769
[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 102047449
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
CID 139777774
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate
CID 139794389
[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-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
The IUPAC name of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate (CID 15745204) is [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate.
What is the SMILES notation for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
The canonical SMILES for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate is CCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
The InChIKey is FGZKVJRHQQNABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O3/c1-4-6-8-10-20-35-26-15-13-24(14-16-26)28-32-21-25(22-33-28)23-11-17-27(18-12-23)36-29(34)30(3,31)19-9-7-5-2/h11-18,21-22H,4-10,19-20H2,1-3H3.
What are the key properties of [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate?
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate has a molecular weight of 492.64 g/mol, XLogP of 7.98, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate is sourced from PubChem (CID 15745204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).