[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate

C19H17FO2 — CID 22976491

IUPAC[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FO2/c1-3-14(2)19(21)22-18-12-8-16(9-13-18)5-4-15-6-10-17(20)11-7-15/h6-14H,3H2,1-2H3
InChIKeyAPHPZYHKRDNIMB-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.18
Rot. Bonds3

About [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate

[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate (PubChem CID 22976491) has the molecular formula C19H17FO2 and a molecular weight of 296.34 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
PubChem CID22976491
Molecular FormulaC19H17FO2
Molecular Weight296.34 g/mol
Exact Mass296.12
IUPAC Name[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FO2/c1-3-14(2)19(21)22-18-12-8-16(9-13-18)5-4-15-6-10-17(20)11-7-15/h6-14H,3H2,1-2H3
InChIKeyAPHPZYHKRDNIMB-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.18
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-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976479
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
1-(4-fluorophenyl)ethyl 2-methylbutanoate
CID 174934035
(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate
CID 174831828
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate?
The IUPAC name of [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate (CID 22976491) is [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate?
The InChIKey is APHPZYHKRDNIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO2/c1-3-14(2)19(21)22-18-12-8-16(9-13-18)5-4-15-6-10-17(20)11-7-15/h6-14H,3H2,1-2H3.
What are the key properties of [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate?
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate has a molecular weight of 296.34 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 22976491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).