3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid

C17H11Cl2FO2 — CID 66562392

IUPAC3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C17H11Cl2FO2/c18-14-7-12(8-15(19)10-14)2-1-11-3-4-13(16(20)9-11)5-6-17(21)22/h3-4,7-10H,5-6H2,(H,21,22)
InChIKeyXGXBPJNMEMVRKQ-UHFFFAOYSA-N
MW337.18 g/mol
LogP4.55
Rot. Bonds3

About 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid

3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid (PubChem CID 66562392) has the molecular formula C17H11Cl2FO2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid
PubChem CID66562392
Molecular FormulaC17H11Cl2FO2
Molecular Weight337.18 g/mol
Exact Mass336.01
IUPAC Name3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C17H11Cl2FO2/c18-14-7-12(8-15(19)10-14)2-1-11-3-4-13(16(20)9-11)5-6-17(21)22/h3-4,7-10H,5-6H2,(H,21,22)
InChIKeyXGXBPJNMEMVRKQ-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 54.55
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

3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid
CID 169487380
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(3-bromo-2,4-difluorophenyl)propanoic acid
CID 84807517

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid (CID 66562392) is 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid?
The InChIKey is XGXBPJNMEMVRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FO2/c18-14-7-12(8-15(19)10-14)2-1-11-3-4-13(16(20)9-11)5-6-17(21)22/h3-4,7-10H,5-6H2,(H,21,22).
What are the key properties of 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid?
3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid has a molecular weight of 337.18 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,5-dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 66562392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).