3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid

C17H14BrNO3 — CID 59448533

IUPAC3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid
SMILESN#CC(Cc1c(Br)cccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H14BrNO3/c18-15-7-4-8-16(14(15)9-13(10-19)17(20)21)22-11-12-5-2-1-3-6-12/h1-8,13H,9,11H2,(H,20,21)
InChIKeyIZIVRBGTLKOQER-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.79
Rot. Bonds6

About 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid

3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid (PubChem CID 59448533) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid
PubChem CID59448533
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid
SMILESN#CC(Cc1c(Br)cccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H14BrNO3/c18-15-7-4-8-16(14(15)9-13(10-19)17(20)21)22-11-12-5-2-1-3-6-12/h1-8,13H,9,11H2,(H,20,21)
InChIKeyIZIVRBGTLKOQER-UHFFFAOYSA-N
XLogP3.79
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-phenylmethoxyphenol
CID 67346586
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
CID 166771802
1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine
CID 171934418
3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 67658768
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 53487600
3-(2-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 117461801
(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
CID 167872103

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid?
The IUPAC name of 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid (CID 59448533) is 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid.
What is the SMILES notation for 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid?
The canonical SMILES for 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid is N#CC(Cc1c(Br)cccc1OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid?
The InChIKey is IZIVRBGTLKOQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-15-7-4-8-16(14(15)9-13(10-19)17(20)21)22-11-12-5-2-1-3-6-12/h1-8,13H,9,11H2,(H,20,21).
What are the key properties of 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid?
3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid has a molecular weight of 360.21 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid is sourced from PubChem (CID 59448533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).