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

C18H17BrO2 — CID 79422062

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)CC1Cc2ccccc21
InChIInChI=1S/C18H17BrO2/c19-16-6-3-4-12(9-16)8-15(18(20)21)11-14-10-13-5-1-2-7-17(13)14/h1-7,9,14-15H,8,10-11H2,(H,20,21)
InChIKeyWIBYUSQPIOCSDG-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.42
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid (PubChem CID 79422062) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
PubChem CID79422062
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)CC1Cc2ccccc21
InChIInChI=1S/C18H17BrO2/c19-16-6-3-4-12(9-16)8-15(18(20)21)11-14-10-13-5-1-2-7-17(13)14/h1-7,9,14-15H,8,10-11H2,(H,20,21)
InChIKeyWIBYUSQPIOCSDG-UHFFFAOYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.42
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-(4-fluorophenyl)propanoic acid
CID 79424641
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
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422063
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethanol
CID 107978498
2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 79214428
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
CID 66418784
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid (CID 79422062) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid?
The InChIKey is WIBYUSQPIOCSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c19-16-6-3-4-12(9-16)8-15(18(20)21)11-14-10-13-5-1-2-7-17(13)14/h1-7,9,14-15H,8,10-11H2,(H,20,21).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid has a molecular weight of 345.24 g/mol, XLogP of 4.42, 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-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 79422062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).