(2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate

C24H24F2N2O2 — CID 14495706

IUPAC(2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate
SMILESCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C24H24F2N2O2/c1-3-5-7-16-14-27-23(28-15-16)18-8-10-19(11-9-18)24(29)30-20-13-12-17(6-4-2)21(25)22(20)26/h8-15H,3-7H2,1-2H3
InChIKeyOTQQBPRHENDFNF-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.94
Rot. Bonds8

About (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate

(2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate (PubChem CID 14495706) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate
PubChem CID14495706
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Name(2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate
SMILESCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C24H24F2N2O2/c1-3-5-7-16-14-27-23(28-15-16)18-8-10-19(11-9-18)24(29)30-20-13-12-17(6-4-2)21(25)22(20)26/h8-15H,3-7H2,1-2H3
InChIKeyOTQQBPRHENDFNF-UHFFFAOYSA-N
XLogP5.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
The IUPAC name of (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate (CID 14495706) is (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate is CCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCC)c(F)c3F)cc2)nc1.
What is the InChIKey of (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
The InChIKey is OTQQBPRHENDFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c1-3-5-7-16-14-27-23(28-15-16)18-8-10-19(11-9-18)24(29)30-20-13-12-17(6-4-2)21(25)22(20)26/h8-15H,3-7H2,1-2H3.
What are the key properties of (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
(2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate has a molecular weight of 410.46 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-propylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14495706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).