[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate

C33H43FN2O3 — CID 19992774

IUPAC[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C33H43FN2O3/c1-3-5-7-9-10-11-12-13-15-26-24-35-32(36-25-26)27-16-18-28(19-17-27)39-33(37)30-21-20-29(23-31(30)34)38-22-14-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyWZQAUDPGHOWDHE-UHFFFAOYSA-N
MW534.72 g/mol
LogP9.14
Rot. Bonds18

About [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate

[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate (PubChem CID 19992774) has the molecular formula C33H43FN2O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
PubChem CID19992774
Molecular FormulaC33H43FN2O3
Molecular Weight534.72 g/mol
Exact Mass534.33
IUPAC Name[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C33H43FN2O3/c1-3-5-7-9-10-11-12-13-15-26-24-35-32(36-25-26)27-16-18-28(19-17-27)39-33(37)30-21-20-29(23-31(30)34)38-22-14-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyWZQAUDPGHOWDHE-UHFFFAOYSA-N
XLogP9.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 59.14
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

[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858958
[4-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate (CID 19992774) is [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate is CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCCCCCC)cc3F)cc2)nc1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate?
The InChIKey is WZQAUDPGHOWDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O3/c1-3-5-7-9-10-11-12-13-15-26-24-35-32(36-25-26)27-16-18-28(19-17-27)39-33(37)30-21-20-29(23-31(30)34)38-22-14-8-6-4-2/h16-21,23-25H,3-15,22H2,1-2H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate?
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate has a molecular weight of 534.72 g/mol, XLogP of 9.14, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate is sourced from PubChem (CID 19992774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).