[[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen

C31H31F3N4O4 — CID 169252097

IUPAC[[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen
SMILESC=Cc1cc(Oc2ccc(-c3ccc4nc(NCOC(C)=O)cnc4c3)cc2)cc(C#N)c1OCCC(F)(F)F.CC.[H][H]
InChIInChI=1S/C29H23F3N4O4.C2H6.H2/c1-3-19-12-24(13-22(15-33)28(19)38-11-10-29(30,31)32)40-23-7-4-20(5-8-23)21-6-9-25-26(14-21)34-16-27(36-25)35-17-39-18(2)37;1-2;/h3-9,12-14,16H,1,10-11,17H2,2H3,(H,35,36);1-2H3;1H
InChIKeyYRBLKISUAXJUIG-UHFFFAOYSA-N
MW580.61 g/mol
LogP8.14
Rot. Bonds10

About [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen

[[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen (PubChem CID 169252097) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen.

Molecular Properties

Compound Name[[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen
PubChem CID169252097
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Name[[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen
SMILESC=Cc1cc(Oc2ccc(-c3ccc4nc(NCOC(C)=O)cnc4c3)cc2)cc(C#N)c1OCCC(F)(F)F.CC.[H][H]
InChIInChI=1S/C29H23F3N4O4.C2H6.H2/c1-3-19-12-24(13-22(15-33)28(19)38-11-10-29(30,31)32)40-23-7-4-20(5-8-23)21-6-9-25-26(14-21)34-16-27(36-25)35-17-39-18(2)37;1-2;/h3-9,12-14,16H,1,10-11,17H2,2H3,(H,35,36);1-2H3;1H
InChIKeyYRBLKISUAXJUIG-UHFFFAOYSA-N
XLogP8.14
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methylpiperazin-1-yl)-8-(4-phenylmethoxyphenyl)-6-(trifluoromethyl)quinoxaline
CID 44581760
[3-[[(2S,6R)-2,6-dimethyl-4-[6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methyl]-5-methylphenyl] acetate
CID 57966732
ethyl 2-[3-[[(2S,6R)-2,6-dimethyl-4-[6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetate
CID 57966785
3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 87585068
N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169251850
[[6-[4-[3-Cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
CID 169251881
[[6-[4-[3-Cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
CID 169252133
N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170342506
N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170396849
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile
CID 169251799
2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile
CID 169251961
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile
CID 169251974

Frequently Asked Questions

What is the IUPAC name of [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen?
The IUPAC name of [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen (CID 169252097) is [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen.
What is the SMILES notation for [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen?
The canonical SMILES for [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen is C=Cc1cc(Oc2ccc(-c3ccc4nc(NCOC(C)=O)cnc4c3)cc2)cc(C#N)c1OCCC(F)(F)F.CC.[H][H].
What is the InChIKey of [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen?
The InChIKey is YRBLKISUAXJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O4.C2H6.H2/c1-3-19-12-24(13-22(15-33)28(19)38-11-10-29(30,31)32)40-23-7-4-20(5-8-23)21-6-9-25-26(14-21)34-16-27(36-25)35-17-39-18(2)37;1-2;/h3-9,12-14,16H,1,10-11,17H2,2H3,(H,35,36);1-2H3;1H.
What are the key properties of [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen?
[[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen has a molecular weight of 580.61 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-[3-cyano-5-ethenyl-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]methyl acetate;ethane;molecular hydrogen is sourced from PubChem (CID 169252097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).