2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid

C25H24N2O5 — CID 1318307

IUPAC2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)COc1c(C)cccc1C
InChIInChI=1S/C25H24N2O5/c1-15-11-12-18(24(29)27-20-10-5-4-9-19(20)25(30)31)13-21(15)26-22(28)14-32-23-16(2)7-6-8-17(23)3/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyWDETYSALUOERRW-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.58
Rot. Bonds7

About 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid

2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid (PubChem CID 1318307) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid
PubChem CID1318307
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)COc1c(C)cccc1C
InChIInChI=1S/C25H24N2O5/c1-15-11-12-18(24(29)27-20-10-5-4-9-19(20)25(30)31)13-21(15)26-22(28)14-32-23-16(2)7-6-8-17(23)3/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyWDETYSALUOERRW-UHFFFAOYSA-N
XLogP4.58
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid (CID 1318307) is 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid is Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)COc1c(C)cccc1C.
What is the InChIKey of 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid?
The InChIKey is WDETYSALUOERRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-15-11-12-18(24(29)27-20-10-5-4-9-19(20)25(30)31)13-21(15)26-22(28)14-32-23-16(2)7-6-8-17(23)3/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid?
2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 1318307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).