ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene

C29H42F3N3O3 — CID 142145809

IUPACethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C\C(F)(F)F.C=O.C=O.CC.CCCOCCC/C=N/c1c(N)nc2ccccc2c1C
InChIInChI=1S/C17H23N3O.C8H9F3.C2H6.2CH2O/c1-3-11-21-12-7-6-10-19-16-13(2)14-8-4-5-9-15(14)20-17(16)18;1-3-7(2)5-4-6-8(9,10)11;3*1-2/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H2,18,20);3-6H,1H2,2H3;1-2H3;2*1H2/b19-10+;6-4+,7-5-;;;
InChIKeyVDGOQOIJSTYRKU-JLZQLKTQSA-N
MW537.67 g/mol
LogP7.93
Rot. Bonds9

About ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene

ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene (PubChem CID 142145809) has the molecular formula C29H42F3N3O3 and a molecular weight of 537.67 g/mol. Its IUPAC name is ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene
PubChem CID142145809
Molecular FormulaC29H42F3N3O3
Molecular Weight537.67 g/mol
Exact Mass537.32
IUPAC Nameethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C\C(F)(F)F.C=O.C=O.CC.CCCOCCC/C=N/c1c(N)nc2ccccc2c1C
InChIInChI=1S/C17H23N3O.C8H9F3.C2H6.2CH2O/c1-3-11-21-12-7-6-10-19-16-13(2)14-8-4-5-9-15(14)20-17(16)18;1-3-7(2)5-4-6-8(9,10)11;3*1-2/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H2,18,20);3-6H,1H2,2H3;1-2H3;2*1H2/b19-10+;6-4+,7-5-;;;
InChIKeyVDGOQOIJSTYRKU-JLZQLKTQSA-N
XLogP7.93
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

fluoroform;(6E)-7-methoxy-3-methylsulfonylocta-1,6-dien-4-yne;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine
CID 142145803
3-(1-ethoxypropan-2-ylideneamino)-4-methylquinolin-2-amine
CID 177318344
N-[2-[2-[[2-amino-3-(pentylideneamino)quinolin-4-yl]amino]ethoxy]ethyl]benzenesulfonamide
CID 142145801
3-ethenyl-4-prop-1-en-2-ylquinolin-2-amine
CID 143860568
ethyl 2-(4-aminoquinazolin-2-yl)sulfanylacetate
CID 45482820
2-butoxyethyl 2-(4-oxo-2-phenylquinazolin-3-yl)acetate
CID 14947175
1-[2-(3-prop-2-enylsulfonylpropoxy)ethyl]-2-propylimidazo[4,5-c]quinolin-4-amine
CID 143089135
2-(2-butoxyethoxy)-N-(4-oxo-2-phenylquinazolin-3-yl)acetamide
CID 11741395
4-(2-butoxyethoxy)quinazoline-2-carboxylic acid
CID 63867559
1-[3-[(E)-but-3-enylideneamino]oxypropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;(E)-3-fluoropent-2-ene
CID 143008337
ethyl 2-(2,4-dimethylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123322741
4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene?
The IUPAC name of ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene (CID 142145809) is ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene.
What is the SMILES notation for ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene?
The canonical SMILES for ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene is C=C/C(C)=C\C=C\C(F)(F)F.C=O.C=O.CC.CCCOCCC/C=N/c1c(N)nc2ccccc2c1C.
What is the InChIKey of ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene?
The InChIKey is VDGOQOIJSTYRKU-JLZQLKTQSA-N. The full InChI is InChI=1S/C17H23N3O.C8H9F3.C2H6.2CH2O/c1-3-11-21-12-7-6-10-19-16-13(2)14-8-4-5-9-15(14)20-17(16)18;1-3-7(2)5-4-6-8(9,10)11;3*1-2/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H2,18,20);3-6H,1H2,2H3;1-2H3;2*1H2/b19-10+;6-4+,7-5-;;;.
What are the key properties of ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene?
ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene has a molecular weight of 537.67 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;4-methyl-3-(4-propoxybutylideneamino)quinolin-2-amine;(3Z,5E)-7,7,7-trifluoro-3-methylhepta-1,3,5-triene is sourced from PubChem (CID 142145809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).