2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid

C23H19NO3 — CID 121347431

IUPAC2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid
SMILESCc1c(C#N)cccc1-c1cccc(COc2ccccc2CC(=O)O)c1
InChIInChI=1S/C23H19NO3/c1-16-20(14-24)9-5-10-21(16)18-8-4-6-17(12-18)15-27-22-11-3-2-7-19(22)13-23(25)26/h2-12H,13,15H2,1H3,(H,25,26)
InChIKeyGWWCPBQLMXOKBN-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.74
Rot. Bonds6

About 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 121347431) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid
PubChem CID121347431
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid
SMILESCc1c(C#N)cccc1-c1cccc(COc2ccccc2CC(=O)O)c1
InChIInChI=1S/C23H19NO3/c1-16-20(14-24)9-5-10-21(16)18-8-4-6-17(12-18)15-27-22-11-3-2-7-19(22)13-23(25)26/h2-12H,13,15H2,1H3,(H,25,26)
InChIKeyGWWCPBQLMXOKBN-UHFFFAOYSA-N
XLogP4.74
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
CID 121347503
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 121379610
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439
3-[(2-cyanophenoxy)methyl]benzohydrazide
CID 63575853

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid (CID 121347431) is 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid is Cc1c(C#N)cccc1-c1cccc(COc2ccccc2CC(=O)O)c1.
What is the InChIKey of 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is GWWCPBQLMXOKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-16-20(14-24)9-5-10-21(16)18-8-4-6-17(12-18)15-27-22-11-3-2-7-19(22)13-23(25)26/h2-12H,13,15H2,1H3,(H,25,26).
What are the key properties of 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).