[4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate

C25H20N2O3 — CID 138976811

IUPAC[4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C)cc2C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C25H20N2O3/c1-16-8-11-19(12-9-16)25(29)30-22-13-10-17(2)15-20(22)24(28)27-21-7-3-5-18-6-4-14-26-23(18)21/h3-15H,1-2H3,(H,27,28)
InChIKeyIRAWHJHULAVVAU-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.32
Rot. Bonds4

About [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate

[4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate (PubChem CID 138976811) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate
PubChem CID138976811
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name[4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C)cc2C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C25H20N2O3/c1-16-8-11-19(12-9-16)25(29)30-22-13-10-17(2)15-20(22)24(28)27-21-7-3-5-18-6-4-14-26-23(18)21/h3-15H,1-2H3,(H,27,28)
InChIKeyIRAWHJHULAVVAU-UHFFFAOYSA-N
XLogP5.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(oxolan-2-yl)-N-quinolin-8-ylbenzamide
CID 132578532
3-methoxy-N-quinolin-8-ylnaphthalene-2-carboxamide
CID 952605
5-methyl-2-(2-phenylethyl)-N-quinolin-8-ylbenzamide
CID 102133728
6-N-(2,4-dimethylphenyl)-2-N-quinolin-8-ylpyridine-2,6-dicarboxamide
CID 109100392
2-[(4-methylphenyl)methylamino]-N-quinolin-8-ylpyrimidine-5-carboxamide
CID 109256323
3-ethoxy-4-methoxy-N-quinolin-8-ylbenzamide
CID 26123353
1-(2,5-dimethylphenyl)-3-quinolin-8-ylurea
CID 48742637
N-(2,5-dimethylphenyl)-6-(quinolin-8-ylamino)pyridine-3-carboxamide
CID 109162626
1,2,5-trimethyl-N-quinolin-8-ylpyrrole-3-carboxamide
CID 110691327
2-(2,5-dimethylanilino)-N-quinolin-8-ylpyrimidine-5-carboxamide
CID 109266661
6-[(4-methylphenyl)methylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109347369
5-methyl-N-quinolin-8-ylthiophene-3-carboxamide
CID 166451949

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate (CID 138976811) is [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C)cc2C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate?
The InChIKey is IRAWHJHULAVVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-16-8-11-19(12-9-16)25(29)30-22-13-10-17(2)15-20(22)24(28)27-21-7-3-5-18-6-4-14-26-23(18)21/h3-15H,1-2H3,(H,27,28).
What are the key properties of [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate?
[4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate has a molecular weight of 396.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(quinolin-8-ylcarbamoyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 138976811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).