[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate

C24H19FO2 — CID 20663280

IUPAC[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
SMILESC#CCCc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)c(F)c2)cc1
InChIInChI=1S/C24H19FO2/c1-3-4-5-18-8-12-19(13-9-18)21-14-15-23(22(25)16-21)27-24(26)20-10-6-17(2)7-11-20/h1,6-16H,4-5H2,2H3
InChIKeyYYQUWSUGWDPBCW-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.59
Rot. Bonds5

About [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate

[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate (PubChem CID 20663280) has the molecular formula C24H19FO2 and a molecular weight of 358.41 g/mol. Its IUPAC name is [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
PubChem CID20663280
Molecular FormulaC24H19FO2
Molecular Weight358.41 g/mol
Exact Mass358.14
IUPAC Name[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
SMILESC#CCCc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)c(F)c2)cc1
InChIInChI=1S/C24H19FO2/c1-3-4-5-18-8-12-19(13-9-18)21-14-15-23(22(25)16-21)27-24(26)20-10-6-17(2)7-11-20/h1,6-16H,4-5H2,2H3
InChIKeyYYQUWSUGWDPBCW-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

bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate
CID 90964209
[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate
CID 20663281
(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate
CID 20663238
1-but-3-ynyl-4-(4-methylphenyl)benzene
CID 20663125
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate?
The IUPAC name of [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate (CID 20663280) is [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate?
The canonical SMILES for [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate is C#CCCc1ccc(-c2ccc(OC(=O)c3ccc(C)cc3)c(F)c2)cc1.
What is the InChIKey of [4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate?
The InChIKey is YYQUWSUGWDPBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO2/c1-3-4-5-18-8-12-19(13-9-18)21-14-15-23(22(25)16-21)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)-2-fluorophenyl] 4-methylbenzoate?
[4-(4-but-3-ynylphenyl)-2-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)-2-fluorophenyl] 4-methylbenzoate is sourced from PubChem (CID 20663280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).