2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid

C17H13FO2 — CID 79434382

IUPAC2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FO2/c18-15-11-9-14(10-12-15)16(17(19)20)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,8H2,(H,19,20)
InChIKeyNPJXDZFKYTZTAO-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.44
Rot. Bonds3

About 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid

2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid (PubChem CID 79434382) has the molecular formula C17H13FO2 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
PubChem CID79434382
Molecular FormulaC17H13FO2
Molecular Weight268.29 g/mol
Exact Mass268.09
IUPAC Name2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FO2/c18-15-11-9-14(10-12-15)16(17(19)20)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,8H2,(H,19,20)
InChIKeyNPJXDZFKYTZTAO-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
CID 79440157
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-phenylbutanamide
CID 90548192
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
1-(1,5-diphenylpenta-1,4-diyn-3-yl)-4-fluorobenzene
CID 71492058
3-(carboxyamino)-2-(4-fluorophenyl)propanoic acid
CID 155055621
2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)propanoic acid
CID 82161384
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid (CID 79434382) is 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid is O=C(O)C(CC#Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid?
The InChIKey is NPJXDZFKYTZTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2/c18-15-11-9-14(10-12-15)16(17(19)20)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,8H2,(H,19,20).
What are the key properties of 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid?
2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid has a molecular weight of 268.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 79434382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).