5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid

C23H24N2O3 — CID 46847795

IUPAC5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(OC(C)C)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C23H24N2O3/c1-14(2)28-19-7-5-6-17(12-19)22-16(4)11-18(13-24-22)25-21-9-8-15(3)10-20(21)23(26)27/h5-14,25H,1-4H3,(H,26,27)
InChIKeyJOZZFAGAOXJPMX-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.59
Rot. Bonds6

About 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid

5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 46847795) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
PubChem CID46847795
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3cccc(OC(C)C)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C23H24N2O3/c1-14(2)28-19-7-5-6-17(12-19)22-16(4)11-18(13-24-22)25-21-9-8-15(3)10-20(21)23(26)27/h5-14,25H,1-4H3,(H,26,27)
InChIKeyJOZZFAGAOXJPMX-UHFFFAOYSA-N
XLogP5.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid (CID 46847795) is 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2cnc(-c3cccc(OC(C)C)c3)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is JOZZFAGAOXJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14(2)28-19-7-5-6-17(12-19)22-16(4)11-18(13-24-22)25-21-9-8-15(3)10-20(21)23(26)27/h5-14,25H,1-4H3,(H,26,27).
What are the key properties of 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 46847795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).