[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate

C30H38F2N2O3 — CID 22134230

IUPAC[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)o3)c(F)c2F)nc1
InChIInChI=1S/C30H38F2N2O3/c1-3-5-7-8-9-10-11-13-14-22-20-33-29(34-21-22)24-17-19-25(28(32)27(24)31)37-30(35)26-18-16-23(36-26)15-12-6-4-2/h16-21H,3-15H2,1-2H3
InChIKeyIUFSMKZXFSSULR-UHFFFAOYSA-N
MW512.64 g/mol
LogP8.65
Rot. Bonds16

About [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate

[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate (PubChem CID 22134230) has the molecular formula C30H38F2N2O3 and a molecular weight of 512.64 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate
PubChem CID22134230
Molecular FormulaC30H38F2N2O3
Molecular Weight512.64 g/mol
Exact Mass512.29
IUPAC Name[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)o3)c(F)c2F)nc1
InChIInChI=1S/C30H38F2N2O3/c1-3-5-7-8-9-10-11-13-14-22-20-33-29(34-21-22)24-17-19-25(28(32)27(24)31)37-30(35)26-18-16-23(36-26)15-12-6-4-2/h16-21H,3-15H2,1-2H3
InChIKeyIUFSMKZXFSSULR-UHFFFAOYSA-N
XLogP8.65
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 58.65
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-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
CID 22134222
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate
CID 139775927
[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate
CID 158224329
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate (CID 22134230) is [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate is CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCC)o3)c(F)c2F)nc1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate?
The InChIKey is IUFSMKZXFSSULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N2O3/c1-3-5-7-8-9-10-11-13-14-22-20-33-29(34-21-22)24-17-19-25(28(32)27(24)31)37-30(35)26-18-16-23(36-26)15-12-6-4-2/h16-21H,3-15H2,1-2H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate?
[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 8.65, 16 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)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate is sourced from PubChem (CID 22134230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).