3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid

C20H23NO3 — CID 2803729

IUPAC3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c(C(=O)Nc2ccccc2)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C20H23NO3/c1-13-10-14(2)17(15(11-13)12-20(3,4)19(23)24)18(22)21-16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyYCJSLNUSGGTXOE-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.21
Rot. Bonds5

About 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid

3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 2803729) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID2803729
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c(C(=O)Nc2ccccc2)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C20H23NO3/c1-13-10-14(2)17(15(11-13)12-20(3,4)19(23)24)18(22)21-16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyYCJSLNUSGGTXOE-UHFFFAOYSA-N
XLogP4.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid (CID 2803729) is 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid is Cc1cc(C)c(C(=O)Nc2ccccc2)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is YCJSLNUSGGTXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-10-14(2)17(15(11-13)12-20(3,4)19(23)24)18(22)21-16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 325.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-2-(phenylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 2803729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).