fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine

C28H38F3N3O4S — CID 142145803

IUPACfluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine
SMILESC=CC(C#C/C=C(\C)OC)S(C)(=O)=O.CCCOCCC/C=N/c1c(N)nc2ccccc2c1C.FC(F)F
InChIInChI=1S/C17H23N3O.C10H14O3S.CHF3/c1-3-11-21-12-7-6-10-19-16-13(2)14-8-4-5-9-15(14)20-17(16)18;1-5-10(14(4,11)12)8-6-7-9(2)13-3;2-1(3)4/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H2,18,20);5,7,10H,1H2,2-4H3;1H/b19-10+;9-7+;
InChIKeyIMTAPDTYVRBPLO-KFFGTMQJSA-N
MW569.69 g/mol
LogP6.35
Rot. Bonds10

About fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine

fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine (PubChem CID 142145803) has the molecular formula C28H38F3N3O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine.

Molecular Properties

Compound Namefluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine
PubChem CID142145803
Molecular FormulaC28H38F3N3O4S
Molecular Weight569.69 g/mol
Exact Mass569.25
IUPAC Namefluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine
SMILESC=CC(C#C/C=C(\C)OC)S(C)(=O)=O.CCCOCCC/C=N/c1c(N)nc2ccccc2c1C.FC(F)F
InChIInChI=1S/C17H23N3O.C10H14O3S.CHF3/c1-3-11-21-12-7-6-10-19-16-13(2)14-8-4-5-9-15(14)20-17(16)18;1-5-10(14(4,11)12)8-6-7-9(2)13-3;2-1(3)4/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H2,18,20);5,7,10H,1H2,2-4H3;1H/b19-10+;9-7+;
InChIKeyIMTAPDTYVRBPLO-KFFGTMQJSA-N
XLogP6.35
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene
CID 142145809
N-[2-[2-[[2-amino-3-(pentylideneamino)quinolin-4-yl]amino]ethoxy]ethyl]benzenesulfonamide
CID 142145801
3-(1-ethoxypropan-2-ylideneamino)-4-methylquinolin-2-amine
CID 177318344
3-ethenyl-4-prop-1-en-2-ylquinolin-2-amine
CID 143860568
1-[2-(3-prop-2-enylsulfonylpropoxy)ethyl]-2-propylimidazo[4,5-c]quinolin-4-amine
CID 143089135
ethyl (1E)-N-(2-methyl-4-oxoquinazolin-3-yl)ethanimidate
CID 13409713
ethyl 2-[(4-methylquinolin-2-yl)amino]propanoate
CID 102436665
ethyl 2-(2,4-dimethylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123322741
2-butoxyethyl 2-(4-oxo-2-phenylquinazolin-3-yl)acetate
CID 14947175
3-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]propane-1-sulfonamide
CID 68996460
methyl 2-oxo-2-[1-(3-propoxypropyl)indol-3-yl]acetate
CID 143393503
2-(1-ethoxyethenyl)-3-methylquinazolin-4-one
CID 70298054

Frequently Asked Questions

What is the IUPAC name of fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine?
The IUPAC name of fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine (CID 142145803) is fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine.
What is the SMILES notation for fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine?
The canonical SMILES for fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine is C=CC(C#C/C=C(\C)OC)S(C)(=O)=O.CCCOCCC/C=N/c1c(N)nc2ccccc2c1C.FC(F)F.
What is the InChIKey of fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine?
The InChIKey is IMTAPDTYVRBPLO-KFFGTMQJSA-N. The full InChI is InChI=1S/C17H23N3O.C10H14O3S.CHF3/c1-3-11-21-12-7-6-10-19-16-13(2)14-8-4-5-9-15(14)20-17(16)18;1-5-10(14(4,11)12)8-6-7-9(2)13-3;2-1(3)4/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H2,18,20);5,7,10H,1H2,2-4H3;1H/b19-10+;9-7+;.
What are the key properties of fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine?
fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine has a molecular weight of 569.69 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine is sourced from PubChem (CID 142145803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).