(4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate

C24H25FN2O2 — CID 54081686

IUPAC(4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate
SMILESCCCCc1ccc(OC(=O)c2ccc(-c3cnc(CCC)cn3)cc2)c(F)c1
InChIInChI=1S/C24H25FN2O2/c1-3-5-7-17-8-13-23(21(25)14-17)29-24(28)19-11-9-18(10-12-19)22-16-26-20(6-4-2)15-27-22/h8-16H,3-7H2,1-2H3
InChIKeyMNOOBHABVNCVTD-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.80
Rot. Bonds8

About (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate

(4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate (PubChem CID 54081686) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate.

Molecular Properties

Compound Name(4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate
PubChem CID54081686
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name(4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate
SMILESCCCCc1ccc(OC(=O)c2ccc(-c3cnc(CCC)cn3)cc2)c(F)c1
InChIInChI=1S/C24H25FN2O2/c1-3-5-7-17-8-13-23(21(25)14-17)29-24(28)19-11-9-18(10-12-19)22-16-26-20(6-4-2)15-27-22/h8-16H,3-7H2,1-2H3
InChIKeyMNOOBHABVNCVTD-UHFFFAOYSA-N
XLogP5.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361
[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate
CID 70373500
(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139853883

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate?
The IUPAC name of (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate (CID 54081686) is (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate.
What is the SMILES notation for (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate?
The canonical SMILES for (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate is CCCCc1ccc(OC(=O)c2ccc(-c3cnc(CCC)cn3)cc2)c(F)c1.
What is the InChIKey of (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate?
The InChIKey is MNOOBHABVNCVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-3-5-7-17-8-13-23(21(25)14-17)29-24(28)19-11-9-18(10-12-19)22-16-26-20(6-4-2)15-27-22/h8-16H,3-7H2,1-2H3.
What are the key properties of (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate?
(4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate has a molecular weight of 392.47 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate is sourced from PubChem (CID 54081686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).