4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid

C25H22N2O3 — CID 134153563

IUPAC4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid
SMILESCC(C)NC(=O)c1cccc2c(Cc3ccc(C(=O)O)cc3)c3ccccc3nc12
InChIInChI=1S/C25H22N2O3/c1-15(2)26-24(28)20-8-5-7-19-21(14-16-10-12-17(13-11-16)25(29)30)18-6-3-4-9-22(18)27-23(19)20/h3-13,15H,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyBPLFBNMWPPIVGH-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.82
Rot. Bonds5

About 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid

4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid (PubChem CID 134153563) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid
PubChem CID134153563
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid
SMILESCC(C)NC(=O)c1cccc2c(Cc3ccc(C(=O)O)cc3)c3ccccc3nc12
InChIInChI=1S/C25H22N2O3/c1-15(2)26-24(28)20-8-5-7-19-21(14-16-10-12-17(13-11-16)25(29)30)18-6-3-4-9-22(18)27-23(19)20/h3-13,15H,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyBPLFBNMWPPIVGH-UHFFFAOYSA-N
XLogP4.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid (CID 134153563) is 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid is CC(C)NC(=O)c1cccc2c(Cc3ccc(C(=O)O)cc3)c3ccccc3nc12.
What is the InChIKey of 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid?
The InChIKey is BPLFBNMWPPIVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15(2)26-24(28)20-8-5-7-19-21(14-16-10-12-17(13-11-16)25(29)30)18-6-3-4-9-22(18)27-23(19)20/h3-13,15H,14H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid?
4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid is sourced from PubChem (CID 134153563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).