[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate

C31H42N2O3 — CID 22134222

IUPAC[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)o3)cc2)nc1
InChIInChI=1S/C31H42N2O3/c1-3-5-7-8-9-10-11-12-14-15-25-23-32-30(33-24-25)26-17-19-28(20-18-26)36-31(34)29-22-21-27(35-29)16-13-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyKWZFWWGSMMAUCS-UHFFFAOYSA-N
MW490.69 g/mol
LogP8.76
Rot. Bonds17

About [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate

[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate (PubChem CID 22134222) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate.

Molecular Properties

Compound Name[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
PubChem CID22134222
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
SMILESCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)o3)cc2)nc1
InChIInChI=1S/C31H42N2O3/c1-3-5-7-8-9-10-11-12-14-15-25-23-32-30(33-24-25)26-17-19-28(20-18-26)36-31(34)29-22-21-27(35-29)16-13-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyKWZFWWGSMMAUCS-UHFFFAOYSA-N
XLogP8.76
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 58.76
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-(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-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate
CID 22134230
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583
[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 100960859

Frequently Asked Questions

What is the IUPAC name of [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate?
The IUPAC name of [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate (CID 22134222) is [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate.
What is the SMILES notation for [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate?
The canonical SMILES for [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate is CCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)o3)cc2)nc1.
What is the InChIKey of [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate?
The InChIKey is KWZFWWGSMMAUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-3-5-7-8-9-10-11-12-14-15-25-23-32-30(33-24-25)26-17-19-28(20-18-26)36-31(34)29-22-21-27(35-29)16-13-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate?
[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate has a molecular weight of 490.69 g/mol, XLogP of 8.76, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate is sourced from PubChem (CID 22134222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).