7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride

C88H93Br6Cl5F6N9O16P — CID 163821793

IUPAC7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride
SMILESCCO/C=C(/C(C)=O)C(=O)OCC.CCOC(=O)C(=CNc1ccc(C)c(Br)c1F)C(=O)OCC.CCOC(=O)c1c[nH]c2c(F)c(Br)c(C)cc2c1=O.CCOC(=O)c1cnc2c(F)c(Br)c(C)cc2c1Cl.CN.CNN.Cc1cc2c(Cl)c(C=O)cnc2c(F)c1Br.Cc1ccc(N)c(F)c1Br.Nc1cccc(Br)c1F.O=P(Cl)(Cl)Cl.[H][H].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H17BrFNO4.C13H10BrClFNO2.C13H11BrFNO3.C12H10O.C11H6BrClFNO.C9H14O4.C7H7BrFN.C6H5BrFN.CH6N2.CH5N.Cl3OP.H2/c1-4-21-14(19)10(15(20)22-5-2)8-18-11-7-6-9(3)12(16)13(11)17;1-3-19-13(18)8-5-17-12-7(10(8)15)4-6(2)9(14)11(12)16;1-3-19-13(18)8-5-16-11-7(12(8)17)4-6(2)9(14)10(11)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-2-7-9(13)6(4-16)3-15-11(7)10(14)8(5)12;1-4-12-6-8(7(3)10)9(11)13-5-2;1-4-2-3-5(10)7(9)6(4)8;7-4-2-1-3-5(9)6(4)8;1-3-2;1-2;1-5(2,3)4;/h6-8,18H,4-5H2,1-3H3;4-5H,3H2,1-2H3;4-5H,3H2,1-2H3,(H,16,17);1-10H;2-4H,1H3;6H,4-5H2,1-3H3;2-3H,10H2,1H3;1-3H,9H2;3H,2H2,1H3;2H2,1H3;;1H/b;;;;;8-6-;;;;;;
InChIKeyNWAWYWZCWKTOPB-ANXAAARISA-N
MW2334.41 g/mol
LogP25.32
Rot. Bonds18

About 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride

7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride (PubChem CID 163821793) has the molecular formula C88H93Br6Cl5F6N9O16P and a molecular weight of 2334.41 g/mol. Its IUPAC name is 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride.

Molecular Properties

Compound Name7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride
PubChem CID163821793
Molecular FormulaC88H93Br6Cl5F6N9O16P
Molecular Weight2334.41 g/mol
Exact Mass2324.99
IUPAC Name7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride
SMILESCCO/C=C(/C(C)=O)C(=O)OCC.CCOC(=O)C(=CNc1ccc(C)c(Br)c1F)C(=O)OCC.CCOC(=O)c1c[nH]c2c(F)c(Br)c(C)cc2c1=O.CCOC(=O)c1cnc2c(F)c(Br)c(C)cc2c1Cl.CN.CNN.Cc1cc2c(Cl)c(C=O)cnc2c(F)c1Br.Cc1ccc(N)c(F)c1Br.Nc1cccc(Br)c1F.O=P(Cl)(Cl)Cl.[H][H].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H17BrFNO4.C13H10BrClFNO2.C13H11BrFNO3.C12H10O.C11H6BrClFNO.C9H14O4.C7H7BrFN.C6H5BrFN.CH6N2.CH5N.Cl3OP.H2/c1-4-21-14(19)10(15(20)22-5-2)8-18-11-7-6-9(3)12(16)13(11)17;1-3-19-13(18)8-5-17-12-7(10(8)15)4-6(2)9(14)11(12)16;1-3-19-13(18)8-5-16-11-7(12(8)17)4-6(2)9(14)10(11)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-2-7-9(13)6(4-16)3-15-11(7)10(14)8(5)12;1-4-12-6-8(7(3)10)9(11)13-5-2;1-4-2-3-5(10)7(9)6(4)8;7-4-2-1-3-5(9)6(4)8;1-3-2;1-2;1-5(2,3)4;/h6-8,18H,4-5H2,1-3H3;4-5H,3H2,1-2H3;4-5H,3H2,1-2H3,(H,16,17);1-10H;2-4H,1H3;6H,4-5H2,1-3H3;2-3H,10H2,1H3;1-3H,9H2;3H,2H2,1H3;2H2,1H3;;1H/b;;;;;8-6-;;;;;;
InChIKeyNWAWYWZCWKTOPB-ANXAAARISA-N
XLogP25.32
TPSA387.95 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002334.41
LogP ≤ 525.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride?
The IUPAC name of 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride (CID 163821793) is 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride.
What is the SMILES notation for 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride?
The canonical SMILES for 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride is CCO/C=C(/C(C)=O)C(=O)OCC.CCOC(=O)C(=CNc1ccc(C)c(Br)c1F)C(=O)OCC.CCOC(=O)c1c[nH]c2c(F)c(Br)c(C)cc2c1=O.CCOC(=O)c1cnc2c(F)c(Br)c(C)cc2c1Cl.CN.CNN.Cc1cc2c(Cl)c(C=O)cnc2c(F)c1Br.Cc1ccc(N)c(F)c1Br.Nc1cccc(Br)c1F.O=P(Cl)(Cl)Cl.[H][H].c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride?
The InChIKey is NWAWYWZCWKTOPB-ANXAAARISA-N. The full InChI is InChI=1S/C15H17BrFNO4.C13H10BrClFNO2.C13H11BrFNO3.C12H10O.C11H6BrClFNO.C9H14O4.C7H7BrFN.C6H5BrFN.CH6N2.CH5N.Cl3OP.H2/c1-4-21-14(19)10(15(20)22-5-2)8-18-11-7-6-9(3)12(16)13(11)17;1-3-19-13(18)8-5-17-12-7(10(8)15)4-6(2)9(14)11(12)16;1-3-19-13(18)8-5-16-11-7(12(8)17)4-6(2)9(14)10(11)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-2-7-9(13)6(4-16)3-15-11(7)10(14)8(5)12;1-4-12-6-8(7(3)10)9(11)13-5-2;1-4-2-3-5(10)7(9)6(4)8;7-4-2-1-3-5(9)6(4)8;1-3-2;1-2;1-5(2,3)4;/h6-8,18H,4-5H2,1-3H3;4-5H,3H2,1-2H3;4-5H,3H2,1-2H3,(H,16,17);1-10H;2-4H,1H3;6H,4-5H2,1-3H3;2-3H,10H2,1H3;1-3H,9H2;3H,2H2,1H3;2H2,1H3;;1H/b;;;;;8-6-;;;;;;.
What are the key properties of 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride?
7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride has a molecular weight of 2334.41 g/mol, XLogP of 25.32, 18 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carbaldehyde;3-bromo-2-fluoroaniline;3-bromo-2-fluoro-4-methylaniline;diethyl 2-[(3-bromo-2-fluoro-4-methylanilino)methylidene]propanedioate;ethyl 7-bromo-4-chloro-8-fluoro-6-methylquinoline-3-carboxylate;ethyl 7-bromo-8-fluoro-6-methyl-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methanamine;methylhydrazine;molecular hydrogen;phenoxybenzene;phosphoryl trichloride is sourced from PubChem (CID 163821793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).