[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate

C24H19FO2 — CID 20663281

IUPAC[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate
SMILESC#CCCc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2F)cc1
InChIInChI=1S/C24H19FO2/c1-3-4-5-18-8-12-19(13-9-18)22-15-14-21(16-23(22)25)27-24(26)20-10-6-17(2)7-11-20/h1,6-16H,4-5H2,2H3
InChIKeyPCTBLSITBUZREN-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.59
Rot. Bonds5

About [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate

[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate (PubChem CID 20663281) has the molecular formula C24H19FO2 and a molecular weight of 358.41 g/mol. Its IUPAC name is [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate
PubChem CID20663281
Molecular FormulaC24H19FO2
Molecular Weight358.41 g/mol
Exact Mass358.14
IUPAC Name[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate
SMILESC#CCCc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2F)cc1
InChIInChI=1S/C24H19FO2/c1-3-4-5-18-8-12-19(13-9-18)22-15-14-21(16-23(22)25)27-24(26)20-10-6-17(2)7-11-20/h1,6-16H,4-5H2,2H3
InChIKeyPCTBLSITBUZREN-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate
CID 20663238
[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
CID 20663280
bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate
CID 90964209
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54299052
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate?
The IUPAC name of [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate (CID 20663281) is [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate?
The canonical SMILES for [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate is C#CCCc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)cc2F)cc1.
What is the InChIKey of [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate?
The InChIKey is PCTBLSITBUZREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO2/c1-3-4-5-18-8-12-19(13-9-18)22-15-14-21(16-23(22)25)27-24(26)20-10-6-17(2)7-11-20/h1,6-16H,4-5H2,2H3.
What are the key properties of [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate?
[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate has a molecular weight of 358.41 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate is sourced from PubChem (CID 20663281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).