1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate

C61H48ClF9N6O15 — CID 162154511

IUPAC1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OC(F)(F)F)cccc2c1=O.CCOC(=O)c1cn(Cc2ccc(C(N)=O)cc2)c2c(OC(F)(F)F)cccc2c1=O.NC(=O)c1ccc(CCl)cc1.NC(=O)c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(OC(F)(F)F)c32)cc1
InChIInChI=1S/C21H17F3N2O5.C19H13F3N2O5.C13H10F3NO4.C8H8ClNO/c1-2-30-20(29)15-11-26(10-12-6-8-13(9-7-12)19(25)28)17-14(18(15)27)4-3-5-16(17)31-21(22,23)24;20-19(21,22)29-14-3-1-2-12-15(14)24(9-13(16(12)25)18(27)28)8-10-4-6-11(7-5-10)17(23)26;1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16;9-5-6-1-3-7(4-2-6)8(10)11/h3-9,11H,2,10H2,1H3,(H2,25,28);1-7,9H,8H2,(H2,23,26)(H,27,28);3-6H,2H2,1H3,(H,17,18);1-4H,5H2,(H2,10,11)
InChIKeyZLQLMIRLZGQAJU-UHFFFAOYSA-N
MW1311.52 g/mol
LogP10.10
Rot. Bonds16

About 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate

1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate (PubChem CID 162154511) has the molecular formula C61H48ClF9N6O15 and a molecular weight of 1311.52 g/mol. Its IUPAC name is 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate
PubChem CID162154511
Molecular FormulaC61H48ClF9N6O15
Molecular Weight1311.52 g/mol
Exact Mass1310.27
IUPAC Name1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(OC(F)(F)F)cccc2c1=O.CCOC(=O)c1cn(Cc2ccc(C(N)=O)cc2)c2c(OC(F)(F)F)cccc2c1=O.NC(=O)c1ccc(CCl)cc1.NC(=O)c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(OC(F)(F)F)c32)cc1
InChIInChI=1S/C21H17F3N2O5.C19H13F3N2O5.C13H10F3NO4.C8H8ClNO/c1-2-30-20(29)15-11-26(10-12-6-8-13(9-7-12)19(25)28)17-14(18(15)27)4-3-5-16(17)31-21(22,23)24;20-19(21,22)29-14-3-1-2-12-15(14)24(9-13(16(12)25)18(27)28)8-10-4-6-11(7-5-10)17(23)26;1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16;9-5-6-1-3-7(4-2-6)8(10)11/h3-9,11H,2,10H2,1H3,(H2,25,28);1-7,9H,8H2,(H2,23,26)(H,27,28);3-6H,2H2,1H3,(H,17,18);1-4H,5H2,(H2,10,11)
InChIKeyZLQLMIRLZGQAJU-UHFFFAOYSA-N
XLogP10.10
TPSA323.72 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.52
LogP ≤ 510.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158803760
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 1-benzyl-4-oxo-7H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 69373567
ethyl 1-(3-fluoropropyl)-8-methoxy-4-oxoquinoline-3-carboxylate
CID 118643323
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 162605099
N-(2-hydroxyethyl)-4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxamide
CID 91640381
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate (CID 162154511) is 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(OC(F)(F)F)cccc2c1=O.CCOC(=O)c1cn(Cc2ccc(C(N)=O)cc2)c2c(OC(F)(F)F)cccc2c1=O.NC(=O)c1ccc(CCl)cc1.NC(=O)c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(OC(F)(F)F)c32)cc1.
What is the InChIKey of 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
The InChIKey is ZLQLMIRLZGQAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5.C19H13F3N2O5.C13H10F3NO4.C8H8ClNO/c1-2-30-20(29)15-11-26(10-12-6-8-13(9-7-12)19(25)28)17-14(18(15)27)4-3-5-16(17)31-21(22,23)24;20-19(21,22)29-14-3-1-2-12-15(14)24(9-13(16(12)25)18(27)28)8-10-4-6-11(7-5-10)17(23)26;1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16;9-5-6-1-3-7(4-2-6)8(10)11/h3-9,11H,2,10H2,1H3,(H2,25,28);1-7,9H,8H2,(H2,23,26)(H,27,28);3-6H,2H2,1H3,(H,17,18);1-4H,5H2,(H2,10,11).
What are the key properties of 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate has a molecular weight of 1311.52 g/mol, XLogP of 10.10, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid;4-(chloromethyl)benzamide;ethyl 1-[(4-carbamoylphenyl)methyl]-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylate;ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 162154511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).