3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid

C20H21NO3 — CID 82140909

IUPAC3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
SMILESCOc1ccc(C(C)C)cc1C(Cc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-13(2)16-7-8-19(24-3)17(11-16)18(20(22)23)10-14-5-4-6-15(9-14)12-21/h4-9,11,13,18H,10H2,1-3H3,(H,22,23)
InChIKeyDKEKQLWDNGVYGZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.10
Rot. Bonds6

About 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid

3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid (PubChem CID 82140909) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
PubChem CID82140909
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
SMILESCOc1ccc(C(C)C)cc1C(Cc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-13(2)16-7-8-19(24-3)17(11-16)18(20(22)23)10-14-5-4-6-15(9-14)12-21/h4-9,11,13,18H,10H2,1-3H3,(H,22,23)
InChIKeyDKEKQLWDNGVYGZ-UHFFFAOYSA-N
XLogP4.10
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140951
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
CID 82140892
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
3-(3-fluorophenyl)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 82140408
(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
CID 11510839
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
2-(5-chloro-2-methoxyphenyl)-3-(3-ethoxyphenyl)propanoic acid
CID 83954789
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83950546

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid (CID 82140909) is 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid is COc1ccc(C(C)C)cc1C(Cc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid?
The InChIKey is DKEKQLWDNGVYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(2)16-7-8-19(24-3)17(11-16)18(20(22)23)10-14-5-4-6-15(9-14)12-21/h4-9,11,13,18H,10H2,1-3H3,(H,22,23).
What are the key properties of 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid?
3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 82140909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).