2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid

C18H17FO2 — CID 79424641

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)CC1Cc2ccccc21
InChIInChI=1S/C18H17FO2/c19-16-7-5-12(6-8-16)9-15(18(20)21)11-14-10-13-3-1-2-4-17(13)14/h1-8,14-15H,9-11H2,(H,20,21)
InChIKeyCKJLADQBIOAMJX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.80
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid (PubChem CID 79424641) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
PubChem CID79424641
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)CC1Cc2ccccc21
InChIInChI=1S/C18H17FO2/c19-16-7-5-12(6-8-16)9-15(18(20)21)11-14-10-13-3-1-2-4-17(13)14/h1-8,14-15H,9-11H2,(H,20,21)
InChIKeyCKJLADQBIOAMJX-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 104680979
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)propan-2-yl]hydrazine
CID 105198387
2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79418626
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 79214428
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-difluorophenyl)propan-2-ol
CID 66417614
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(4-fluorophenyl)methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide
CID 87931722
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid (CID 79424641) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is CKJLADQBIOAMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2/c19-16-7-5-12(6-8-16)9-15(18(20)21)11-14-10-13-3-1-2-4-17(13)14/h1-8,14-15H,9-11H2,(H,20,21).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 284.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 79424641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).