(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate

C28H40F2N2O3 — CID 139775927

IUPAC(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ncc(CCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C28H40F2N2O3/c1-3-5-7-9-10-11-13-15-19-34-23-17-18-24(26(30)25(23)29)35-28(33)27-31-20-22(21-32-27)16-14-12-8-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3
InChIKeyNVGUKXXGBIVHJR-UHFFFAOYSA-N
MW490.64 g/mol
LogP8.01
Rot. Bonds18

About (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate

(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate (PubChem CID 139775927) has the molecular formula C28H40F2N2O3 and a molecular weight of 490.64 g/mol. Its IUPAC name is (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate.

Molecular Properties

Compound Name(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate
PubChem CID139775927
Molecular FormulaC28H40F2N2O3
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ncc(CCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C28H40F2N2O3/c1-3-5-7-9-10-11-13-15-19-34-23-17-18-24(26(30)25(23)29)35-28(33)27-31-20-22(21-32-27)16-14-12-8-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3
InChIKeyNVGUKXXGBIVHJR-UHFFFAOYSA-N
XLogP8.01
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 58.01
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-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate
CID 22134230
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
N-(2,3-difluoro-4-octoxyphenyl)-1-(4-octylphenyl)methanimine
CID 19103743
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207

Frequently Asked Questions

What is the IUPAC name of (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate?
The IUPAC name of (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate (CID 139775927) is (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate.
What is the SMILES notation for (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate?
The canonical SMILES for (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate is CCCCCCCCCCOc1ccc(OC(=O)c2ncc(CCCCCCC)cn2)c(F)c1F.
What is the InChIKey of (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate?
The InChIKey is NVGUKXXGBIVHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N2O3/c1-3-5-7-9-10-11-13-15-19-34-23-17-18-24(26(30)25(23)29)35-28(33)27-31-20-22(21-32-27)16-14-12-8-6-4-2/h17-18,20-21H,3-16,19H2,1-2H3.
What are the key properties of (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate?
(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 8.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate is sourced from PubChem (CID 139775927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).