butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate

C22H21FN2O3 — CID 108802532

IUPACbutyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1
InChIInChI=1S/C22H21FN2O3/c1-3-4-11-28-22(27)15-5-8-17(9-6-15)25-21(26)19-12-14(2)24-20-10-7-16(23)13-18(19)20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyIEADBUBMWLKTTK-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.89
Rot. Bonds6

About butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate

butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate (PubChem CID 108802532) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
PubChem CID108802532
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Namebutyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1
InChIInChI=1S/C22H21FN2O3/c1-3-4-11-28-22(27)15-5-8-17(9-6-15)25-21(26)19-12-14(2)24-20-10-7-16(23)13-18(19)20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyIEADBUBMWLKTTK-UHFFFAOYSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2,4-difluorobenzoyl)amino]benzoate
CID 7760837
dimethyl 5-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 4732272
3-[[4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108802578
ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pyridine-4-carboxylate
CID 108811140
butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate
CID 16609341
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 16650910
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237
6-fluoro-N'-(4-fluorobenzoyl)-2-methylquinoline-4-carbohydrazide
CID 4732337
6-fluoro-N-(3-hydroxyphenyl)-2-methylquinoline-4-carboxamide
CID 108789542
butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
CID 17257826
6-fluoro-2-methyl-N-(4-morpholin-4-ylphenyl)quinoline-4-carboxamide
CID 108802559

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate (CID 108802532) is butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1.
What is the InChIKey of butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate?
The InChIKey is IEADBUBMWLKTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-3-4-11-28-22(27)15-5-8-17(9-6-15)25-21(26)19-12-14(2)24-20-10-7-16(23)13-18(19)20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26).
What are the key properties of butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate?
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate has a molecular weight of 380.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 108802532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).