[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate

C39H56F2N2O2S — CID 58028442

IUPAC[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)Oc2c(F)cc(-c3ncc(CCCCCCCCCC)cn3)cc2F)s1
InChIInChI=1S/C39H56F2N2O2S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-33-25-26-36(46-33)39(44)45-37-34(40)27-32(28-35(37)41)38-42-29-31(30-43-38)23-21-19-17-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyVVHFIYAXIDTFIJ-UHFFFAOYSA-N
MW654.95 g/mol
LogP12.63
Rot. Bonds25

About [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate

[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate (PubChem CID 58028442) has the molecular formula C39H56F2N2O2S and a molecular weight of 654.95 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate
PubChem CID58028442
Molecular FormulaC39H56F2N2O2S
Molecular Weight654.95 g/mol
Exact Mass654.40
IUPAC Name[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)Oc2c(F)cc(-c3ncc(CCCCCCCCCC)cn3)cc2F)s1
InChIInChI=1S/C39H56F2N2O2S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-33-25-26-36(46-33)39(44)45-37-34(40)27-32(28-35(37)41)38-42-29-31(30-43-38)23-21-19-17-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyVVHFIYAXIDTFIJ-UHFFFAOYSA-N
XLogP12.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.95
LogP ≤ 512.63
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-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
CID 22709119
(3,4,5-trifluorophenyl) 2,6-difluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 20708877
(4-methylphenyl) 2,6-difluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708965
(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-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379
[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
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate (CID 58028442) is [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate is CCCCCCCCCCCCCCc1ccc(C(=O)Oc2c(F)cc(-c3ncc(CCCCCCCCCC)cn3)cc2F)s1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate?
The InChIKey is VVHFIYAXIDTFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56F2N2O2S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-33-25-26-36(46-33)39(44)45-37-34(40)27-32(28-35(37)41)38-42-29-31(30-43-38)23-21-19-17-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate?
[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate has a molecular weight of 654.95 g/mol, XLogP of 12.63, 25 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)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate is sourced from PubChem (CID 58028442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).