5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine

C33H41F3N2O3 — CID 19050271

IUPAC5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine
SMILESCCCCCCCC1Oc2ccc(-c3ncc(-c4ccc(OCCCCOCCCC)cc4)cn3)c(F)c2C1(F)F
InChIInChI=1S/C33H41F3N2O3/c1-3-5-7-8-9-12-29-33(35,36)30-28(41-29)18-17-27(31(30)34)32-37-22-25(23-38-32)24-13-15-26(16-14-24)40-21-11-10-20-39-19-6-4-2/h13-18,22-23,29H,3-12,19-21H2,1-2H3
InChIKeyUWTXPZJBBXRHGE-UHFFFAOYSA-N
MW570.70 g/mol
LogP9.14
Rot. Bonds17

About 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine

5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine (PubChem CID 19050271) has the molecular formula C33H41F3N2O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine
PubChem CID19050271
Molecular FormulaC33H41F3N2O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine
SMILESCCCCCCCC1Oc2ccc(-c3ncc(-c4ccc(OCCCCOCCCC)cc4)cn3)c(F)c2C1(F)F
InChIInChI=1S/C33H41F3N2O3/c1-3-5-7-8-9-12-29-33(35,36)30-28(41-29)18-17-27(31(30)34)32-37-22-25(23-38-32)24-13-15-26(16-14-24)40-21-11-10-20-39-19-6-4-2/h13-18,22-23,29H,3-12,19-21H2,1-2H3
InChIKeyUWTXPZJBBXRHGE-UHFFFAOYSA-N
XLogP9.14
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine
CID 19050336
3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine
CID 19050461
5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine
CID 19050322
CID 19050285
CID 19050285
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
CID 54220564
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine?
The IUPAC name of 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine (CID 19050271) is 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine.
What is the SMILES notation for 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine?
The canonical SMILES for 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine is CCCCCCCC1Oc2ccc(-c3ncc(-c4ccc(OCCCCOCCCC)cc4)cn3)c(F)c2C1(F)F.
What is the InChIKey of 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine?
The InChIKey is UWTXPZJBBXRHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N2O3/c1-3-5-7-8-9-12-29-33(35,36)30-28(41-29)18-17-27(31(30)34)32-37-22-25(23-38-32)24-13-15-26(16-14-24)40-21-11-10-20-39-19-6-4-2/h13-18,22-23,29H,3-12,19-21H2,1-2H3.
What are the key properties of 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine?
5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine has a molecular weight of 570.70 g/mol, XLogP of 9.14, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine is sourced from PubChem (CID 19050271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).