4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid

C24H21NO3 — CID 67576820

IUPAC4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid
SMILESCCc1ccccc1-c1cc(C#N)ccc1OCc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H21NO3/c1-3-19-6-4-5-7-21(19)22-13-17(14-25)9-11-23(22)28-15-18-8-10-20(24(26)27)16(2)12-18/h4-13H,3,15H2,1-2H3,(H,26,27)
InChIKeyKSXHJMMWLCHSEP-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.37
Rot. Bonds6

About 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid

4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid (PubChem CID 67576820) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid
PubChem CID67576820
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid
SMILESCCc1ccccc1-c1cc(C#N)ccc1OCc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H21NO3/c1-3-19-6-4-5-7-21(19)22-13-17(14-25)9-11-23(22)28-15-18-8-10-20(24(26)27)16(2)12-18/h4-13H,3,15H2,1-2H3,(H,26,27)
InChIKeyKSXHJMMWLCHSEP-UHFFFAOYSA-N
XLogP5.37
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid
CID 67799416
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
CID 172914857
2-ethyl-4-(2-phenylmethoxyphenyl)benzoic acid
CID 155988744
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
4-(2-ethylphenoxy)-3-methylbenzonitrile
CID 63513090
5-cyano-2-ethoxybenzoic acid
CID 51712745
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
CID 45417991

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid (CID 67576820) is 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid is CCc1ccccc1-c1cc(C#N)ccc1OCc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid?
The InChIKey is KSXHJMMWLCHSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-3-19-6-4-5-7-21(19)22-13-17(14-25)9-11-23(22)28-15-18-8-10-20(24(26)27)16(2)12-18/h4-13H,3,15H2,1-2H3,(H,26,27).
What are the key properties of 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid?
4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid has a molecular weight of 371.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 67576820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).