3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine

C32H41F2N3O2 — CID 19050461

IUPAC3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc4c(n3)C(F)(F)C(CCCCCCC)O4)nc2)cc1
InChIInChI=1S/C32H41F2N3O2/c1-3-5-7-9-11-13-21-38-26-17-15-24(16-18-26)25-22-35-31(36-23-25)27-19-20-28-30(37-27)32(33,34)29(39-28)14-12-10-8-6-4-2/h15-20,22-23,29H,3-14,21H2,1-2H3
InChIKeyIKTZDQIYHMHCEG-UHFFFAOYSA-N
MW537.70 g/mol
LogP9.16
Rot. Bonds16

About 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine

3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine (PubChem CID 19050461) has the molecular formula C32H41F2N3O2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine.

Molecular Properties

Compound Name3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine
PubChem CID19050461
Molecular FormulaC32H41F2N3O2
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc4c(n3)C(F)(F)C(CCCCCCC)O4)nc2)cc1
InChIInChI=1S/C32H41F2N3O2/c1-3-5-7-9-11-13-21-38-26-17-15-24(16-18-26)25-22-35-31(36-23-25)27-19-20-28-30(37-27)32(33,34)29(39-28)14-12-10-8-6-4-2/h15-20,22-23,29H,3-14,21H2,1-2H3
InChIKeyIKTZDQIYHMHCEG-UHFFFAOYSA-N
XLogP9.16
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine with MolForge

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Related Compounds

5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine
CID 19050322
5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine
CID 19050271
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine
CID 19050336
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
CID 19050334
CID 19050334
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine?
The IUPAC name of 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine (CID 19050461) is 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine.
What is the SMILES notation for 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine?
The canonical SMILES for 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine is CCCCCCCCOc1ccc(-c2cnc(-c3ccc4c(n3)C(F)(F)C(CCCCCCC)O4)nc2)cc1.
What is the InChIKey of 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine?
The InChIKey is IKTZDQIYHMHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N3O2/c1-3-5-7-9-11-13-21-38-26-17-15-24(16-18-26)25-22-35-31(36-23-25)27-19-20-28-30(37-27)32(33,34)29(39-28)14-12-10-8-6-4-2/h15-20,22-23,29H,3-14,21H2,1-2H3.
What are the key properties of 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine?
3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine has a molecular weight of 537.70 g/mol, XLogP of 9.16, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine is sourced from PubChem (CID 19050461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).