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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Related Compounds

Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
Brequinar Analog
CID 1543
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
2-(4-Cyclohexylphenyl)quinoline-4-carboxylic acid
CID 1830299
2-(2,4-Dimethylphenyl)quinoline-4-carboxylic acid
CID 230602
2-(4-Methylphenyl)quinoline-4-carboxylic acid
CID 621867
SB 218795
CID 6604858
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002

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).