3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid

C22H27NO3 — CID 2803736

IUPAC3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C22H27NO3/c1-13-9-16(4)19(17(10-13)12-22(5,6)21(25)26)20(24)23-18-8-7-14(2)15(3)11-18/h7-11H,12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyLFGDITRHBKFACX-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.83
Rot. Bonds5

About 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid

3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 2803736) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
PubChem CID2803736
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C22H27NO3/c1-13-9-16(4)19(17(10-13)12-22(5,6)21(25)26)20(24)23-18-8-7-14(2)15(3)11-18/h7-11H,12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyLFGDITRHBKFACX-UHFFFAOYSA-N
XLogP4.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid (CID 2803736) is 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid is Cc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is LFGDITRHBKFACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13-9-16(4)19(17(10-13)12-22(5,6)21(25)26)20(24)23-18-8-7-14(2)15(3)11-18/h7-11H,12H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid?
3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethylphenyl)carbamoyl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 2803736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).