(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate

C24H19FO2 — CID 20663238

IUPAC(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate
SMILESC#CCCc1ccc(-c2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)cc1
InChIInChI=1S/C24H19FO2/c1-3-4-5-18-7-9-19(10-8-18)20-11-13-21(14-12-20)24(26)27-22-15-6-17(2)23(25)16-22/h1,6-16H,4-5H2,2H3
InChIKeyZGUPQKZNOOMOBI-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.59
Rot. Bonds5

About (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate

(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate (PubChem CID 20663238) has the molecular formula C24H19FO2 and a molecular weight of 358.41 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate
PubChem CID20663238
Molecular FormulaC24H19FO2
Molecular Weight358.41 g/mol
Exact Mass358.14
IUPAC Name(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate
SMILESC#CCCc1ccc(-c2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)cc1
InChIInChI=1S/C24H19FO2/c1-3-4-5-18-7-9-19(10-8-18)20-11-13-21(14-12-20)24(26)27-22-15-6-17(2)23(25)16-22/h1,6-16H,4-5H2,2H3
InChIKeyZGUPQKZNOOMOBI-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

[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate
CID 20663281
[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
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate
CID 170080398
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate?
The IUPAC name of (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate (CID 20663238) is (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate.
What is the SMILES notation for (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate?
The canonical SMILES for (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate is C#CCCc1ccc(-c2ccc(C(=O)Oc3ccc(C)c(F)c3)cc2)cc1.
What is the InChIKey of (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate?
The InChIKey is ZGUPQKZNOOMOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO2/c1-3-4-5-18-7-9-19(10-8-18)20-11-13-21(14-12-20)24(26)27-22-15-6-17(2)23(25)16-22/h1,6-16H,4-5H2,2H3.
What are the key properties of (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate?
(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate 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 (3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate is sourced from PubChem (CID 20663238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).